structural analogs

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.

Biotoxins, also referred to as natural toxins, are chemical substances produced by plants, animals, or microorganisms that exert toxic effects on other living organisms. Due to unique biological activities, biotoxins have been widely applied in molecular biology, physiology, pharmacology, and the clinical diagnosis and treatment of various human diseases, becoming an important source of natural drug development. Biotoxins can specifically bind to and interfere with intracellular signaling molecules or receptors, thereby altering cellular signaling processes. Leveraging this characteristic, biotoxins can be used to study the regulatory mechanisms of cellular signaling pathways. For example, neurotoxins such as snake venom peptides can be used to investigate the functional regulation of neurotransmitter receptors and ion channels. Additionally, biotoxins have demonstrated significant potential in drug development across various fields, including neurological diseases, cardiovascular diseases, anticoagulation, and anti-cancer therapies. With advancements in high throughput screening, structural optimization, and antibody-toxin conjugation technologies, numerous biotoxins or their structural analogs have been successfully brought to market, such as Ziconotide, Captopril, Bivalirudin, and Eptifibatide.

MCE offers 90 types of biotoxins, including neurotoxins, cardiotoxins, mycotoxins, and more.

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.

Owing to the high conservation of orthosteric sites, conventional orthosteric drugs frequently suffer from poor subtype selectivity, off-target toxicity, and drug resistance, severely restricting their clinical application. In contrast, allosteric sites feature low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. These characteristics endow allosteric modulators with distinct advantages including high selectivity, functional tunability, and improved safety, making allosteric therapy a key direction in modern drug discovery.

MCE has curated nearly 1,000 structurally disclosed clinical-stage allosteric modulators. By analyzing allosteric protein–ligand complex structures from the PDB database, we extracted core pharmacophores and privileged scaffolds. Adopting a rational design strategy of “scaffold derivation + allosteric physicochemical filtering”, we performed secondary screening on the derived compounds strictly following the optimal physicochemical principles for allosteric binding based on universal allosteric pocket properties: molecular weight 300–500 Da, HBD ≤ 3, HBA = 3–8, PSA = 70–120 Ų, rotatable bonds ≤ 6, highly rigid scaffolds, cLogP = 1.0–3.8, and no strongly ionizable groups. The selected compounds exhibit high rigidity and shape complementarity, making them well-suited for targeting shallow, dynamic, and hydrophobic-dominated allosteric pockets.

This allosteric modulator library contains 4,315 structurally diverse, lead-like compounds dedicated to allosteric drug development, allosteric site targeting, and allosteric modulator screening. It is suitable for kinases, GPCRs, and other important drug targets. All compounds are analogs of clinical-stage allosteric modulators with a similarity score > 0.6, combining excellent druggability and allosteric binding potential. It provides a highly efficient tool for early-stage allosteric drug discovery.

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.