Molecular Docking
Molecular Docking is a computational simulation-based technique for predicting interactions between drug molecules and biomacromolecules (e.g., proteins, nucleic acids). Its fundamental principles include the Lock-and-Key Model and Induced Fit Theory, which describe ligand-receptor rigid matching and dynamic conformational adaptation processes, respectively.
Molecular docking calculations enable researchers to:
- • Predict 3D binding conformations of drug candidates with target proteins
- • Evaluate intermolecular interactions (hydrogen bonding, hydrophobic effects, electrostatic complementarity, etc.)
- • Elucidate drug mechanisms of action and guide structural optimization
- • Reduce experimental screening costs while improving lead compound discovery efficiency
Fig 1. Schematic diagrams of the “lock-and-key model (a)” and the “induced-fit model (b)”.
MCE provides comprehensive molecular docking services of protein-ligand, protein-protein, and protein-DNA/RNA interactions, delivering high-precision binding poses, quantitative binding free energy estimations, and detailed intermolecular interaction profiles to support experimental validation, rational drug design, and structure-activity relationship optimization, thereby offering critical theoretical foundations for biomolecular interaction studies and drug discovery pipelines.
Molecular Docking Case
Fig 2. Protein-Compound molecular docking diagram
Fig 3. Protein-Protein molecular docking diagram
Fig 4. Protein-DNA molecular docking diagram
Service Content
- • Binding site prediction
- • Receptor and ligand preparation
- • Protein flexible conformation exploration
- • Molecular docking
- • Docking result mapping and analysis, etc.
Service Advantages
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One-stop service
from molecular
docking to kinetic
simulation -
High performance
computer servers -
Professional
molecular simulation
and drug design
team -
Diversified analyses
available -
Competitive
price advantage -
High standard of
data privacy
management
MedChemExpress provide professional computational chemistry services including molecular docking, virtual screening, and molecular dynamics simulations. According to specific needs, we can tailor cost-effective solutions to provide high-quality early drug development services. If you have any questions, please do not hesitate to contact us via email [email protected].