MOE is a comprehensive molecular simulation and drug design software developed by Canada's Chemical Computing Group (CCG). It serves as a powerful and integrated drug design platform that supports various aspects of drug development, from small molecules to biologics.
In the field of small molecule drug design, MOE offers mature and extensive applications, covering almost all essential functional modules required for small molecule drug discovery. These include pharmacophore modeling, molecular docking, structure-activity relationship (SAR) analysis, quantitative structure-activity relationship (QSAR), scaffold hopping, structure-based drug design (SBDD), and fragment-based drug design (FBDD). Among these, MOE provides several distinctive features: covalent docking for protein-ligand interactions, batch docking capable of targeting multiple proteins simultaneously, and template-based docking. Its pharmacophore modeling features EHT annotation, which allows for quantitative analysis of interaction strengths. The interactive 3D visualization interface enables medicinal chemists to easily design and modify compounds within protein binding sites, with real-time feedback on compound properties and binding affinity.
MOE also offers substantial capabilities in the field of biologics. These include protein modeling, antibody homology modeling, structure-based protein design, simulation of antibody affinity maturation mutations, enzyme engineering and optimization, prediction of protein physicochemical properties, optimization of protein solubility and aggregation propensity, and prediction of protein-protein interactions.
For details on operations and usage, please visit the Medical Science Data Center.
