Molsoft LLC

MolSoft is building unique technologies for structure prediction that improves our understanding of the spatial organization of biological molecules and their interactions with each other, their biological substrates and drug-like molecules at the atomic level. Application of these rules and algorithms to specific biomedical problems allows us to address the following problems:

• Molecule visualizing and data sharing
• Building and validating structural models of protein targets
• Identifying biological ligand binding sites or new sites for allosteric regulation of a protein of interest.
• Evaluating and ranking drug targets, including protein-protein interaction interfaces, designing strategies for rational drug design
• Screening virtual libraries of millions of compounds using the revolutionary Molsoft flexible docking and scoring procedure.
• Identifying interaction hot-spots, i.e. the candidate amino-acid positions involved in protein-protein interactions
• Predicting loop conformations in proteins
• Designing proteins with desired properties
• Docking flexible peptides to proteins
• Designing peptides blocking protein-protein interactions
• 2D to 3D conversion, analysis and clustering of large compound libraries,
• Predicting compound properties, building QSAR models, 3D pharmacophore construction and search
• Enterprise-wide cheminformatic databases.