Drug Discovery Services

Example projects might include:

• Building and optimization of three-dimensional model for each target of interest based on existing homologues with known structure.
• Identifying all potential "drugable" sites and pockets in a protein crystal structure or model.
• Evaluating model errors and structural flexibility around sites of interest.
• Docking all known ligands to the binding sites of a target to validate a ligand binding pocket model.
• Re-docking the ligands to flexible representations of binding sites to improve the pocket models for further virtual ligand screening.
• Investigating the structural effects of mutations on a protein structure.
• Prediction of protein-protein interfaces and interactions using MolSoft`s ICM protein-protein docking software. Read about some success stories here.