drug molecules

GPCRs are a large family of cell surface receptors that respond to a variety of external signals. Binding of a signaling molecule to a GPCR results in G protein activation, which in turn triggers the production of any number of second messengers. GPCRs play an important role in the human body, and increased understanding of these receptors has greatly affected modern medicine. In fact, researchers estimate that between one-third to one-half of all approved drugs act by binding to GPCRs. GPCRs are a large group of drug targets in drug discovery.

MCE provides a unique collection of 3,389 small molecules targeting GPCRs that can be used in the screening for various GPCRs-related research and drug development projects.

Membrane receptors, also known cell surface receptors or transmembrane receptors, are transmembrane proteins embedded into the plasma membrane which play an essential role in maintaining communication between the internal processes within the cell and various types of extracellular signals. They act in cell signaling by receiving (binding to) extracellular molecules, which are also called ligands. These extracellular molecules include hormones, cytokines, growth factors, neurotransmitters, lipophilic signaling molecules such as prostaglandins, and cell recognition molecules.

There are three kinds of membrane receptors: ion channel-linked receptors, enzyme-linked receptors and G-protein-linked receptors. They play important roles in keeping human normal physiologic processes. GPCRs and ion channels are important drug targets in drug discovery.

MCE provides a unique collection of 6,857 compounds targeting a variety of membrane receptors. MCE Membrane reeptor-targeted Compound Library can be used for membrane receptor-focused screening and drug discovery.

The MCE 1K Drug Fragment Library consists of 1,366 drug fragments. These drug fragments are derived from 2,946 FDA-approved drug molecules, and fragments from one drug can appear in other drugs, so these fragments are somewhat correlated with good PK/PD properties. Fragment-based screening can reserve enough chemical space for subsequent structural optimization. This compound library is an essential tool for drug screening based on FBDD (Fragment-Based Drug Discovery).

In drug discovery and development (R&D) area, target binding and druggability optimization are core processes. Among these attributes, high solubility is critical for a compound to achieve druggability, as it directly impacts the progress of drug R&D. Superior solubility ensures the rapid dissolution and uniform distribution of drug molecules in vivo, thereby enhancing bioavailability and effectively mitigating issues such as suboptimal efficacy, increased dosage requirements, or exacerbated toxic and side effects arising from insufficient solubility.

From the perspective of medicinal chemistry, high-solubility drug fragments serve as high-quality "molecular building blocks". Based on these fragments, lead compounds with potential druggability can be rapidly screened out, which significantly shortens the drug R&D cycle and reduces R&D costs. Meanwhile, the high-solubility drug fragment library can provide diverse options for drug development in different therapeutic areas, offer solutions for the solubility defects of existing clinical drugs, and facilitate the development of novel, highly effective targeted drugs with higher bioavailability and better safety profiles.

MCE has collected and compiled 2,527 experimentally validated small-molecule fragments with high solubility. These fragments can be directly used for drug molecular design, providing high-quality pre-validated solubility fragments that significantly improve the efficiency of lead compound screening and accelerate the progress of drug R&D.

A membrane protein is a protein molecule that is attached to or associated with the membrane of a cell or an organelle. Membrane proteins can be classified into two groups based on how the protein is associated with the membrane: integral membrane proteins and peripheral membrane proteins. In humans, about 30% genome encodes membrane proteins. Membrane proteins perform a variety of functions vital to the survival of organisms, for example, signal transduction, molecules or ion transportation, enzymatic catalysis, and intercellular communication. Membrane proteins also play important roles in drug discovery. As reported, more than 60% of current drug targets are membrane proteins.

MCE supplies a unique collection of 7,678 compounds targeting a variety of membrane proteins. MCE Membrane Protein-targeted Compound Library can be used for membrane protein-focused screening and drug discovery.

Fragment-based drug development (FBDD) is a strategy for drug discovery that can be applied both academically and commercially to enhance the identification of some non-drug targets. Fragment-based drug development has identified low molecular weight molecules (<300 Da) capable of binding to related macromolecules. These fragments can cover a wide chemical space and are easy to optimize later. Currently, several fragment-based drugs have entered clinical trials, of which two drugs, Vemurafenib and Venetoclax, have been approved for marketing.

Based on Tanimoto coefficient, MCE uses similarity algorithm to carefully select 2,253 high-structurally diverse 'RO3' compliant fragment molecules from large-scale fragment molecules, which can be applied to fragment based drug development.

Designed to maximize efficiency in hit discovery and optimization, this compound library is built on a foundation of diverse Bemis-Murcko scaffolds, with each scaffold is represented by two specifically derived molecules. This strategy ensures broad chemical space through scaffold diversity while enabling preliminary functional group exploration. This approach provides early structure-activity relationship (SAR) insights for every scaffold, making it a valuable tool for accelerating drug discovery.

Natural products are small molecular compounds that occur in nature and come from any organism, including primary and secondary metabolites. Natural products have potential biological activity and can be used as lead compounds for drug discovery. Nature has been a source of medicines for thousands of years, and a large number of drugs have been isolated from nature, many based on their use in traditional medicine. With the development of compound targets, there is an increasing need to screen for compound diversity. Through ongoing research into natural biodiversity, much of which remains to be exploited, natural products will play a key role in meeting this demand. The Lipinski rule of 5 is used to describe the drug-like properties of a molecule, molecules that adhere to the rule of 5 have higher drug potential. Based on MCE natural product library, MCE selects the molecules that obey the rule of 5, which makes the efficiency of drug screening higher.

MCE designs a unique collection of 2,817 RO5 drug-like natural products, which is an important tool for drug discovery.

Most of molecules enter or leave cells mainly via membrane transport proteins, which play important roles in several cellular functions, including cell metabolism, ion homeostasis, signal transduction, the recognition process in the immune system, energy transduction, etc. There are three major types of transport proteins, ATP-powered pumps, channel proteins and transporters. Transport proteins such as channels and transporters play important roles in the maintenance of intracellular homeostasis, and mutations in these transport protein genes have been identified in the pathogenesis of a number of hereditary diseases. In the central nervous system, ion channels have been linked to, but not limited to, many diseases such asataxias, paralyses, epilepsies, and deafness. This indicates the roles of ion channels in the initiation and coordination of movement, sensory perception, and encoding and processing of information. Ion channels are a major class of drug targets in drug development.

MCE designs a unique collection of 2,174 smal-molecule modulators that can be used for the research of Ion Channel and Membrane Transporter or high throughput screening (HTS) related drug discovery.

Bioactive small molecules are important sources of lead compounds and effective tools for drug screening. Because the target of active small molecules is clear, it is conducive to the study of mechanism. In addition, due to the large structural differences between the individual active molecules, it is easier to obtain a greater variety of lead compounds.

MCE integrates the Bioactive Compound Library (HY-L001) and Novel Bioactive Compound Library (HY-L111) to form the Bioactive Compound Library Max. Bioactive Compound Library Max contains novel active small molecules, molecules that have entered the clinical stage and the market, and small molecules that have been verified by cell experiments or biochemical experiments, which fundamentally expands the number of compound libraries in the library and improves the structural diversity, and is an effective tool to start drug screening and mechanism research.

MCE can provide a library of 29,173 mitophagy compounds, which can be used for drug development and mechanism research in cancer, immunity, infection and other hot research fields.

Targeted cancer therapies are drugs or other substances that block the growth and spread of cancer by interfering with specific molecular targets that are involved in the growth, progression, and spread of cancer.

There are several different types of targeted therapy. The most common types are small-molecule drugs and monoclonal antibodies. Small-molecule drugs are small enough to enter cells easily, so they are used for targets that are inside cells, while monoclonal antibodies are usually used for targets that are located outside the cells. Because of high specificity, low side effect and potent anticancer activity, targeted therapy has become the mainstream of new anti-tumor drugs. Various targeted therapies have been approved by FDA and used in the treatment of diseases.

MCE carefully collects a unique of 108 targeted therapy drugs used in cancer treatment. MCE Targeted therapy drug library is a useful tool for the research of targeted therapy.

Macrocycles, molecules containing 12-membered or larger rings, are receiving increased attention in small-molecule drug discovery. The reasons are several, including providing access to novel chemical space, challenging new protein targets, showing favorable ADME- and PK-properties. Macrocycles have demonstrated repeated success when addressing targets that have proved to be highly challenging for standard small-molecule drug discovery, especially in modulating macromolecular processes such as protein–protein interactions (PPI). Otherwise, the size and complexity of macrocyclic compounds make possible to ensure numerous and spatially distributed binding interactions, thereby increasing both binding affinity and selectivity.

MCE offers a unique collection of 448 macrocyclic compounds which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE Macrocyclic Compound Library is a useful tool for discovering new drugs, especially for “undruggable” targets and protein–protein interactions.

The rising prevalence of multidrug-resistant and extensively drug-resistant bacteria, combined with emerging resistance mechanisms and the limitations of existing antibacterial drugs, creates an urgent need for novel antibacterial agents. Antibacterial compound libraries serve as key tools to support antibacterial drug screening and development.

This library features structurally diverse compounds, including small-molecule scaffolds and natural product derivatives, and exhibits diverse antibacterial mechanisms of action. For example, these compounds exert antibacterial effects by disrupting bacterial cell structures, interfering with bacterial metabolic processes, and inhibiting nucleic acid synthesis. The derivation of scaffold structures enhances their activity against drug-resistant bacteria and their selectivity against different types of bacteria. This library can be used for the high-throughput screening of novel antibacterial drug candidates and the identification of potent compounds against drug-resistant and multidrug-resistant bacteria. Additionally, it provides a reference for compound structural modification, enabling further in-depth research on the structure-activity relationships(SARs) of antibacterial drugs. It can also be applied to the exploration of bacterial resistance mechanisms and reversal strategies, as well as the discovery of antibacterial molecules that inhibit efflux pumps and restore drug susceptibility.

The library contains 10855 structurally diverse drug-like compounds. Its core compound sources include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6. MCE has collected more than 1900 antibacterial molecules. All screened compounds conform to lead-like physicochemical properties, providing valuable support for the research and development of novel antibacterial drugs.

PROTACs (Proteolysis-targeting chimeras) is a class of molecules that utilize ubiquitin-proteasome system (UPS) to ubiquitinate and degrade target proteins. The PROTACs molecule consists of two ligands joined by a linker. The one-to-one interaction between PROTACs and target proteins determines the high efficiency of PROTACs, making it a potential molecule for targeted protein degradation (TPD) therapy.

MCE supplies a unique collection of 515 PROTACs that effectively degrade target proteins with more powerful screening capability. MCE PROTAC Library is a useful tool for signal pathway research, protein degradation therapy research, drug discovery and drug repurposing, etc.

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged.

Covalent ligands rely on reactive groups (“warheads”), and new warheads are key to expanding the scope of covalent modalities. Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 8,900 fragment molecules with covalent modification potential, which can target various reactive amino acid residues and can be used for fragment-based covalent drug discovery.

Small molecule covalent inhibitors, or irreversible inhibitors, are a type of inhibitors that exert their biological functions by irreversibly binding to target through covalent bonds. Compared with non-covalent inhibitors, covalent inhibitors have obvious advantages in bioactivity, such that covalent warheads can target rare residues of a particular target protein, thus leading to the development of highly selective inhibitors and achieving a more complete and continued target occupancy in living systems. In recent years, the distinct strengths of covalent inhibitors in overcoming drug resistance had been recognized. However, toxicity can be a real challenge related to this class of therapeutics due to their potential for off-target reactivity and has led to these drugs being disfavored as a drug class. The drug design and optimization of covalent inhibitors has become a hot spot in drug discovery.

MCE covalent inhibitor library contains 1,546 small molecules including identified covalent inhibitors and other bioactive molecules having common covalent reactive groups as warheads, such as acrylamides, activated terminal acetylenes, Sulfonyl fluorides/esters, cloracetamides, alkyl halides, epoxides, aziridines, disulfides, etc.

G protein-coupled receptors (GPCRs) are membrane proteins in humans and one of the most important targets in drug discovery. Approximately 35% of launched drugs are targeted GPCRs, making them a crucial class of targets in drug discovery.

The orthosteric site of a GPCR is its endogenous ligand’s (such as neurotransmitters or hormones) binding site. This site plays a central role in signal transduction. Small molecules binding to this site typically contain a protonatable amino group, enabling the formation of salt bridges or hydrogen bonds with acidic residues in the binding pocket. In contrast, the allosteric site does not directly initiate signaling but modulates the signal intensity of the GPCR by altering or stabilizing the conformation of the orthosteric site. Small molecules binding to the allosteric site often contain multiple aromatic rings to occupy hydrophobic pockets and achieve their functional effects.

MCE has collected over 7,113 reported bioactive molecules targeting GPCRs, covering Class A, B, and C GPCRs. These small molecules were subjected to AI representation to extract 2D and 3D features. Subsequently, we do screening by AI score based on similarity to identify molecules in diversity library highly similar to the reported bioactive molecules in both 2D and 3D, with a threshold greater than 0.7. Further screening based on cLogP was applied to select molecules with good lipophilicity, which facilitates the binding of small molecules to GPCRs. This diversity library can be widely applied to the discovery of compounds targeting GPCR proteins.

With the aging population and increasing competitive pressures, neurodegenerative diseases of the central nervous system (CNS) have become a serious medical challenge in modern society, including Parkinson's disease, Alzheimer's disease, brain tumors, and multiple sclerosis. However, the success rate of CNS drug development remains remarkably low, primarily due to the blood-brain barrier (BBB). The blood-brain barrier (BBB) is a semipermeable barrier structure that surrounds the microvasculature of the CNS. In capillaries, the wedged endothelial cells are tightly packed and wedge-shaped, lining the interior of the vessels to form extensive tight junctions. Along with a range of receptors, transporters, efflux pumps, and other cellular components, this barrier regulates the entry and exit of molecules between the bloodstream and the brain. The intact BBB blocks the passage of most blood-borne substances into the brain, preventing nearly 100% of large-molecule drugs and over 98% of small-molecule drugs from entering. Compared to non-CNS drugs, physicochemical properties such as hydrogen bonds, lipophilicity, and molecular weight significantly influence a compound's ability to cross the BBB. Using artificial intelligence (AI) algorithms to predict BBB permeability, a predicted value greater than 0.75 indicates that the compound has strong potential to cross the BBB, providing a promising starting point for CNS drug discovery.

Molecular Glue Virtual Library is constructed using generative AI technology, integrating the structural features, activity data of known molecular glues, and interaction information of ternary complexes (target protein-E3-molecular glue). Endowed with structural novelty, drug-likeness, diversity and synthesizability, it is applicable to molecular glue-based AI drug screening and large-scale virtual screening.

MCE builds this library based on high-quality molecular building blocks by virtue of robust computing power, coupled with rigorous reaction rules and optimized compound generation strategies. To ensure library quality, molecules with high synthetic difficulty, poor drug-likeness, PAINS and other undesirable molecules are excluded first. Subsequently, scaffold-based compound analysis is performed to screen drug-like diverse molecules for synthesizability evaluation; those with excessively high synthetic difficulty are removed, ultimately forming a large-scale molecular glue virtual library with structural diversity, synthesizability and drug-likeness.

Compounds in the library can be synthesized in only 1-2 chemical reaction steps. With MCE’s experienced chemical synthesis team, custom synthesis of different scales from milligram to kilogram can be easily achieved to meet diverse customer needs.

Cyclic peptide library have advantages such as high affinity, high selectivity, and suitability for targeting protein–protein interactions. Through DEL synthesis technology, the library size can achieve hundreds of millions. DEL cyclic peptide library have advantages like low cost andhigh screeing efficiency, making them valuable for discovering lead compounds against challenging drug targets.

This cyclic peptide library is constructed with unnatural amino acids as building block, synthesized through DNA-compatible chemical reactions. Each cyclic peptide consist of six amino acids and constrained conformations such as side-chain cross-linking, disulfide bonds, and macrocyclization. These cyclic peptides exhibit significantly improved stability and druggability compared with linear peptides, filling the gap between small molecules and macromolecular biologics. Each cyclic peptide is uniquely conjugated to a DNA barcode sequence for molecular identification and sequencing decoding.

MCE’s cyclic peptide library has8 independent sub-libraries, with a total molecular diversity of 1.2 billion. It is constructed via multi-round combinatorial assembly of building blocks and diverse cyclization strategies, facilitating the discovery of cyclic peptide leads for undruggable targets.

The anti-cancer drug library meticulously collects all drugs approved by FDA and other major national drug regulatory authorities for cancer treatment. These drugs cover a variety of cancer types, including but not limited to lung cancer, breast cancer, colorectal cancer, leukemia, and other common cancers. The library includes a wide range of drugs, from classic chemotherapeutic agents to cutting-edge targeted therapies and immunotherapies. It contains various types of drug compounds with different mechanisms of action. There are cytotoxic drugs that directly kill cancer cells, as well as drugs that work by modulating the tumor microenvironment, inhibiting tumor angiogenesis, and activating the immune system. This diversity provides researchers with a broad range of perspectives and options for intervention strategies.

This library can be used for basic research on cancer treatment, exploring new targets and new mechanisms of drug action; Conducting drug reuse research to look for potential therapeutic effects of existing drugs on other cancer types or diseases; Or conducting research into combination drugs to optimize cancer treatment.

MCE has collected 271 small-molecule compounds with cancer indications, which are good tools for drug repurposing.

Small molecule covalent inhibitors, or irreversible inhibitors, are a type of inhibitors that exert their biological functions by irreversibly binding to target through covalent bonds. Compared with non-covalent inhibitors, covalent inhibitors have obvious advantages in bioactivity, such that covalent warheads can target rare residues of a particular target protein, thus leading to the development of highly selective inhibitors and achieving a more complete and continued target occupancy in living systems. In recent years, the distinct strengths of covalent inhibitors in overcoming drug resistance had been recognized. However, toxicity can be a real challenge related to this class of therapeutics due to their potential for off-target reactivity and has led to these drugs being disfavored as a drug class. The drug design and optimization of covalent inhibitors has become a hot spot in drug discovery.

MCE covalent inhibitor library contains 5,994 small molecules including identified covalent inhibitors and other molecules having common covalent reactive groups as warheads, such as acrylamides, activated terminal acetylenes, sulfonyl fluorides/esters, cloracetamides, alkyl halides, epoxides, aziridines, disulfides, etc.

MCE Covalent inhibitor Library plus, with more powerful screening capability, further complement Covalent inhibitor Library (HY-L036) by adding some fragment compounds with covalent warheads.

Macrocycles are promising scaffolds for the design of novel RNA targeting molecules. This collection of macrocycles for RNA consists of very diverse, drug-like molecules which incorporate certain known RNA-recognition elements (e.g. nucleobase ring systems and analogs) distributed within macrocyclic rings or peripheral fragments. As macrocyclic molecules tend to be larger than traditional screening molecules, it is vital to carefully assess and control their physicochemical properties. All macrocycles have been tested for aqueous and DMSO solubility with cutoffs applied at 10 mM in DMSO and 50 µM in PBS (pH 7.4); PAMPA permeability has also been tested for representative set of macrocycles.

Metabolism is the set of life-sustaining chemical reactions in organisms. Metabolic pathways are enzyme-mediated biochemical reactions that lead to biosynthesis (anabolism) or breakdown (catabolism) of natural product small molecules within a cell or tissue. Acting as catalysts, enzymes are crucial to metabolism - they allow a reaction to proceed more rapidly - and they also allow the regulation of the rate of a metabolic reaction. Proteases are used throughout an organism for various metabolic processes. Proteases control a great variety of physiological processes that are critical for life, including the immune response, cell cycle, cell death, wound healing, food digestion, and protein and organelle recycling. Imbalances in metabolic activities have been found to be critical in a number of pathologies, such as cardiovascular diseases, inflammation, cancer, and neurodegenerative diseases.

MCE designs a unique collection of 7,056 Metabolism/Protease-related small molecules that act as a useful tool for drug discovery of metabolism-related diseases.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE high-throughput bioactive compound library integrates 28,858 spot and futures bioactive compounds with confirmed biological activities and clear targets. These compounds can also be used for signal pathway research, drug discovery and drug repurposing, etc.

Kinases is a class of enzymes that adds chemicals called phosphates to other molecules, such as sugars or proteins. Protein phosphorylation serves as a critical regulatory mechanism for numerous cellular processes including cell division, metabolism, and signal transduction, with approximately 50% of cellular functions in humans being regulated by kinase activity. In drug discovery, kinases represent a major category of therapeutic targets, and kinase inhibitors constitute an important class of pharmaceuticals that block the activity of specific disease-associated enzymes, particularly in cancer and inflammatory disorders. Small molecule kinase inhibitors represent one of the fastest-growing drug categories, having received U.S. Food and Drug Administration (FDA) approval for both oncological and non-oncological indications. As of September 2023, over 70 FDA-approved small molecule kinase inhibitors are commercially available.

The MCE Kinase Inhibitor Library Mini contains 270 kinase inhibitors primarily targeting protein kinases (VEGFR, EGFR, BTK, CDK, Akt, etc.), lipid kinases (PI3K, PI4K, SK, etc.), and carbohydrate kinases. This collection includes 1-3 highly specific representative compounds per target, optimized for screening of kinase-related drug targets in pharmaceutical research.

A unique set of molecules containing mild electrophilic moieties that covalently interact with amino acid residues in the target protein. The diversity of our compounds for covalent drug discovery ranges from natural product-like scaffolds to macrocycles, creating multiple opportunities in hit generation for a selected target.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE owns a unique collection of 26,192 compounds with confirmed biological activities and clear targets. These compounds include natural products, innovative compounds, approved compounds, and clinical compounds. These can also be used for signal pathway research, drug discovery and drug repurposing, etc.

Owing to the widespread transmission and frequent mutation of viral diseases, as well as the continuous emergence of new viruses and drug-resistant strains, antiviral drug development is facing increasingly stringent requirements. Antiviral compound libraries serve as important tools for drug screening, mechanism research and development, enabling the discovery and investigation of various antiviral drugs.

These compounds act through diverse antiviral mechanisms, targeting key steps in viral replication, assembly and invasion. They exert antiviral effects by inhibiting viral nucleic acid synthesis, blocking viral protein processing, and preventing viral binding to host cells. This library covers various types of antiviral compounds, including nucleosides, non-nucleosides, protease inhibitors and integrase inhibitors. It supports research on influenza virus, herpes virus, hepatitis virus, emerging respiratory viruses and other pathogens, and enables high-throughput screening of novel antiviral candidates to rapidly identify potential active compounds against diverse viruses. It also facilitates mechanistic studies to elucidate drug-target interactions and viral resistance mechanisms, and supports the screening of effective compounds against mutant strains for research on viral variation and drug resistance.

This antiviral library consists of 6,804 compounds with lead-like physicochemical properties. The core sources of the compounds include analogs of known antiviral molecues with a similarity score ≥ 0.6. MCE has collected more than 1450 antiviral molecules. As a small-molecule collection with both activity potential and structural modifiability, it provides strong support for antiviral drug research and development.

Neurotransmitter (NT) receptors, also known as neuroreceptors, are a broadly diverse group of membrane proteins that bind neurotransmitters for neuronal signaling. There are two major types of neurotransmitter receptors: ionotropic and metabotropic. Ionotropic receptors are ligand-gated ion channels, meaning that the receptor protein includes both a neurotransmitter binding site and an ion channel. The binding of a neurotransmitter molecule (the ligand) to the binding site induces a conformational change in the receptor structure, which opens, or gates, the ion channel. The term “metabotropic receptors” is typically used to refer to transmembrane G-protein-coupled receptors. Metabotropic receptors trigger second messenger-mediated effects within cells after neurotransmitter binding.

In some neurological diseases, the neurotransmitter receptor itself appears to be the target of the disease process. Many neuroactive drugs act by modifying neurotransmitter receptors. A better understanding of neurotransmitter receptor changes in disease may lead to improvements in therapy.

MCE designs a unique collection of 2,495 compounds targeting a variety of neurotransmitter receptors. MCE Neurotransmitter Receptor Compound Library is a useful tool for neurological diseases drug discovery.

Glycolysis is a series of metabolic processes by which one molecule of glucose is catabolized to two molecules of pyruvate with a net gain of two ATP. Glycolysis takes place in 10 steps and catalyzed by a series of enzyme, such as hexokinase, Glucose-6-phosphate isomerase, Phosphofructokinase, etc. Glycolysis is used by all cells in the body for energy generation.

Most cancer cells exhibit increased glycolysis and use this metabolic pathway for generation of ATP as a main source of their energy supply. This phenomenon is known as the Warburg effect and is considered as one of the most fundamental metabolic alterations during malignant transformation. Because increased aerobic glycolysis is commonly seen in a wide spectrum of human cancers, development of novel glycolytic inhibitors as a new class of anticancer agents is likely to have broad therapeutic applications.

MCE provides a unique collection of 1,258 glycolysis compounds that mainly target hexokinase, glucokinase, enolase, pyruvate kinase, PDHK, etc. MCE Glycolysis Compound Library is a useful tool for glucose metabolism research and anti-cancer drug discovery.

A protease (also called a peptidase, proteinase, or proteolytic enzyme) is an enzyme that catalyzes proteolysis, breaking down proteins into smaller polypeptides or single amino acids, and spurring the formation of new protein products. Proteases play important roles in regulating multiple biological processes in all living organisms, such as regulating the fate, localization, and activity of many proteins, modulating protein-protein interactions, creating new bioactive molecules, contributing to the processing of cellular information, and generating, transducing, and amplifying molecular signals.

Proteases are important targets in drug discovery. Some protease inhibitors are often used as anti-virus drugs and anti-cancer drugs. MCE offers a unique collection of 927 protease inhibitors. MCE Protease Inhibitor Library is critical for drug discovery and development.

Bacteria-derived natural products have long been recognized as an important resource for innovative drug discovery due to their remarkable structural diversity and broad spectrum of biological activities. Microorganisms such as actinomycetes, Bacillus species, and marine bacteria can produce a wide range of small molecules with unique chemical scaffolds, showing extensive application potential in anti-infective, anticancer, immunomodulatory, and metabolic disease research. Many classic drugs, including Streptomycin, Tetracycline, and Doxorubicin, are derived from bacteria-related natural products.

Peptides, composed of amino acids, serve as crucial building blocks for proteins and have gained significant attention in drug development over the past decade. The advancements in production, modification, and analytical technologies have led to a surge in the potential applications of peptides in medicine. Peptides offer a number of advantages over small molecule drugs, including: greater target specificity and efficacy, more predictable metabolic profiles, easier delivery to where they are needed in the body, and fewer side effects. Peptides are increasingly appearing in all branches of medicine as components of innovative drugs, imaging agents, diagnostic agents, and other complex drugs such as peptide-drug conjugates. To date, more than 80 peptide drugs have been approved to treat a variety of diseases, including microbial infections, obesity, anti-diabetes, and cancer, as well as to develop cell targeting platforms and improve cell penetration properties.

MCE designs a unique collection of 826 peptide compounds. HY-L105S is a peptide compound library that can be provided with solution form based on HY-L105, and can be applied to peptides-based drug development.

Liposomes are spherical or multilayered spherical vesicles formed by the self-assembly of diacyl chain phospholipids (lipid bilayers) in aqueous solutions, which can be made from natural or synthetic phospholipids and exhibit good biocompatibility and low toxicity. They can serve as delivery carriers for various bioactive substances (such as drugs, proteins, nucleic acids, etc.) and are widely used in biomedical and chemical research. The main advantages of liposomes include 1) Protective effect: Their bilayer structure can protect encapsulated molecules from enzymatic degradation, oxidation, and other influences, extending stability and activity; 2) Active targeting: Surface modifications enable active targeting, enhancing the concentration of drugs or molecules in specific tissues or cells; 3) Customizability: The composition and structure of liposomes can be adjusted according to needs, such as altering phospholipid types or adding targeting ligands. These properties make liposomes highly valuable in developing novel drug delivery systems, serving as nucleic acid carriers for gene transfection, studying cellular uptake mechanisms and drug release kinetics, as well as developing functional food additives to improve the bioavailability of nutritional components.

MCE contains 191 liposome compounds, which is a good tool for lipidomic-related studies.

Currently,the incidence and mortality rates of clinical fungal infections remain high. Existing antifungal drugs are limited in variety and associated with numerous adverse effects, creating an urgent demand for the development of novel antifungal agents. Antifungal compound libraries can support the screening and development of new antifungal drugs.

The mechanisms of action of antifungal drugs cover key processes such as fungal cell membrane synthesis, cell wall synthesis, and cell division. They exert fungicidal or fungistatic effects by specifically targeting different molecular pathways. This library includes a variety of core analogs of antifungal drugs, making it adaptable to antifungal research in diverse scenarios. It can be used for the high-throughput screening of novel antifungal drug candidates, enabling the rapid identification of compounds with potential antifungal activity and facilitating the elucidation of drug-target interactions and resistance mechanisms. Additionally, it supports the screening of compounds and combinations that reverse drug resistance, thereby uncovering the novel antifungal potential of existing compounds.

The library comprises 8350 compounds with a well-defined screening strategy. The core sources of the compounds include analogs of known antifungal active moleculeswith a similarity score of ≥ 0.6 MCE has collected more than 500 antifungal molecules.All screened compounds conform to lead-like physicochemical properties, exhibiting both structural diversity and drug-like characteristics, and providing valuable support for the research and development of novel antifungal drugs.

Dipeptide compounds have attracted extensive attention in drug discovery and life science research due to their simple structures, ease of modification, and favorable biocompatibility. As small peptides composed of two amino acids, dipeptides exhibit diverse biological activities, including anti-inflammatory, antioxidant, antimicrobial, anticancer, and immunomodulatory effects, showing significant application potential in metabolic disorders, neurological diseases, and cancer research. Compared with traditional small molecules, dipeptide compounds possess favorable target-binding properties and high structural plasticity, making them valuable tools for drug screening and mechanism studies.

The MCE Dipeptide Compound Library contains 79 dipeptide compounds and can be applied to peptide drug discovery and development.

Nuclear receptors (NR) are proteins found in cells that sense androgen and thyroid hormones and certain other molecules. They are ligand-activated transcription factors that participate in many aspects of human physiology and pathology, and regulate the expression of various important genes.

Nuclear receptors have become one of the main targets in the development of new drug strategies, providing a unique type of receptors for studying a variety of human diseases, such as breast cancers, skin disorders and diabetes. 13% of U.S. Food and Drug Administration (FDA) approved drugs target nuclear receptors.

MCE supplies a unique collection of 1,040 nuclear receptor inhibitors and activators, all of which have the identified inhibitory or activated effect on nuclear receptor. MCE Nuclear Receptor Library is a useful tool for drugs research related to cancer, skin disease and diabetes.

Kinase is an enzyme that adds phosphate groups to other molecules. This process is known as phosphorylation. Protein phosphorylation is a key aspect in the regulation of a large number of cellular processes including cellular division, metabolism, signal transduction, and so on. There are over 500 kinases encoded by the human genome and it has been estimated that kinases regulate approximately 50% of cellular functions. Kinases are a large group of drug targets in drug discovery. Kinase inhibitors are an important class of drugs that block certain enzymes involved in diseases such as cancer and inflammatory disorders.

Kinase inhibitor library designed by MCE contains 3,849 kinase inhibitors and regulators mainly targeting protein kinases (VEGFR, EGFR, BTK, CDK, Akt, etc.), lipid kinases (PI3K, PI4K, SK, etc.) and carbohydrate kinases (Hexokinase), and is a useful tool for kinase drug discovery and related research.

For thousands of years, natural products have always been an important source for drug discovery. Fungi, due to their unique and diverse secondary metabolic capabilities, have become a valuable resource for natural active molecules. Since the discovery of penicillin, natural products derived from fungi have demonstrated significant application value in areas such as anti-infection, anti-tumor, immune regulation, and metabolic disease research. A large number of clinical drugs, such as antibiotics, immunosuppressants, and lipid-lowering drugs, are derived from fungal metabolites or their structurally optimized derivatives.

MCE fungal-derived compound library contains 88 structurally diverse and bioactive fungal natural products and their derivatives. It can be widely applied in various research fields such as antibacterial, anti-tumor, anti-inflammatory, immune regulation, epigenetics, and cell signaling pathways, providing high-quality tools for natural product drug development and high-throughput screening.

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged. Currently, cysteine is the most common covalent amino acid residue in a variety of covalent drugs, and various warheads have been developed that can react with cysteine, providing the key building blocks for covalent drugs to form covalent bonds.

To meet the development needs of covalent inhibitors targeting cysteine, MCE has designed a unique collection of 5,112 compounds with different covalent warheads that target cysteine. The MCE Cysteine Targeted Covalent Library is designed using the following covalent warheads: Acrylamides, Propiolic acid ester, Dimethylamine functionalized acrylamides, Chloroacetamides, Acrylonitrile, 2-Cyanoacrylamide, Aziridine, Haloacetamide, etc.

“BioDesign” approach incorporates key structural features of known pharmacologically relevant natural products (e.g. alkaloids and other secondary metabolites) into synthetically feasible medicinal chemistry scaffolds. In order to identify the privileged pharmacophores, ring systems and linkers, we have carried out statistical analysis of structural features of natural products, marketed drugs, and drug candidates.

Saturated, fused ring, spiro, and bridged systems with a tendency towards multiple chiral centers are highly privileged among natural products and marketed drugs yet these structures are very poorly represented in commercial libraries. This library addressed this market need by incorporating these privileged elements into the design of novel synthetic molecules with high molecular framework diversity, multiple stereogenic centers (≥2), and degree of saturation (Fsp3 > 0.5).

Non-alcoholic fatty liver disease (NAFLD) is one of the most common liver diseases worldwide and is the primary liver manifestation of metabolic syndrome. The growth of NAFLD has coincided with the obesity epidemic. NAFLD is composed of excess lipid accumulation in the liver, causing steatotoxicity, and shows a wide range of histopathological abnormalities. NAFLD may progress from simple steatosis to Non-alcoholic steatohepatitis (NASH) with or without fibrosis (NASH), and eventually to cirrhosis and hepatocellular carcinoma. To date, very few drugs have been approved for marketing specifically for the treatment of NAFLD, so increased efforts to develop NAFLD drugs are necessary.

MCE designs a unique collection of 4,703 small molecules with definite or potential anti-NAFLD activity, which is an important tool for studying the pathological mechanism of NAFLD and developing drugs for NAFLD.

Covalent inhibitors are small molecules that can bind specifically to target proteins through covalent bonds and inhibit their biological functions. Although for a long time, covalent targeting has been playing a subordinate role in drug discovery, with an increasing number of reports on successful clinical applications of such drugs, the potential of these agents is now being acknowledged. Currently, cysteine is the most common covalent amino acid residue in a variety of covalent drugs, and various warheads have been developed that can react with cysteine, providing the key building blocks for covalent drugs to form covalent bonds.

To meet the development needs of covalent inhibitors targeting cysteine, MCE has designed a unique collection of 3,601 fragments with different covalent warheads that target cysteine. The MCE Cysteine Targeted Covalent Fragment Library is designed using the following covalent warheads: Acrylamides, Propiolic acid ester, Dimethylamine functionalized acrylamides, Chloroacetamides, Acrylonitrile, 2-Cyanoacrylamide, Aziridine, Haloacetamide, etc. All fragments are pre-filtered with the Rule of Three restrictions which can be used for fragment-based covalent drug development.

Autoimmune disease is a pathological disease characterized by inflammatory disorders targeting autoantigens. The routine treatment of autoimmune diseases suppresses general immune function to regulate uncontrolled inflammation. The current targeted immunotherapy suppresses the main pro-inflammatory signaling pathways by blocking inflammatory cytokines, cell surface molecules, and intracellular kinases. As key participants in innate immunity, macrophages and dendritic cells (DCs) are crucial for Ag presentation and pro-inflammatory cytokine production, such as TNF and IL-1 β、 IL-6, IL-23, B cell activating factor (BAFF), and the proliferation-inducing ligand (APRIL, also known as TNFSF13A).

MCE designs a unique collection of 958 autoimmune disease-related compounds, covering multiple targets and subtypes, such as TNF Receptor, IFNAR, JAK, Btk, TLR, IL-6, IL-17, IL-23, etc. It is a useful tool for screening autoimmune disease drugs.

MCE Amino magnetic beads (200 nm，10 mg/mL) can easily and efficiently combine with a variety of biological ligand in high loads, such as proteins, peptides, oligonucleotides, drug molecules, etc. It can be used as a good basic material for subsequent processing, adsorption, chemical modification and other follow-up processing.

MCE Carboxyl Magnetic beads (200 nm, 10 mg/mL) are characterized by superparamagnetism, fast magnetic response, abundant carboxyl functional groups, monodispersity, and submicron scale particle size. Biological ligands (proteins, peptides, oligonucleotides, drug molecules, etc.) can be covalently coupled to the surface of microspheres under the action of special chemical reagents (such as EDC).