Our mission is to fuel drug researchers’ creativity, leading to faster design and testing of novel pharmaceutical compounds using significantly fewer resources to achieve pre-clinical milestones.
We achieve that by delivering to the chemistry designer important information and insights about drug compounds from modeling, literature, and other Web services. This information is provided through an easy-to-use, highly integrated Web application, readily accessible everywhere.
A particular emphasis is on the fragment-based design methodology, where maps of how small chemical fragments bind to proteins are interrogated to discover ideas for substitutions, extensions, or deletions of chemical groups. Using our Boltzmann fragment maps, novel modifications are identified and prioritized to improve the affinity, ligand efficiency, and other properties of hit compounds. Our goal is to make available 1,000's of fragment maps on 1,000's of therapeutically-relevant macromolecules (protein, DNA, RNA) – a unique resource for drug discovery.
“Blind trial and error won't often suffice; you need to impose constraints that generate plausible things to try. You need a theory before you begin collecting data.”
- Marvin Minsky, Co-founder, MIT Artificial Intelligence Lab