Foldit Drug Discovery

Foldit is a crowdsourced computer game enabling players to contribute to scientific research. Foldit leverages human problem-solving skills to decipher protein folding problems set up as puzzles. Unlike the use of computational approaches alone, collaboration between players relies on intuition, creativity, and motivation of players to solve complex scientific problems. Players not only explore the conformational space of proteins but also enumerate possible search strategy algorithms, even those not implemented in structure prediction suites. Foldit players have had many successes in helping to further scientific research in protein folding. Foldit Gamers Solve Riddle of HIV Enzyme Within 3 Weeks

Currently, Foldit players are limited to protein folding in their contribution to structure-based drug discovery, but with the right tools this limitation can be lifted. In our creation of these tools, Foldit players will have the ability to dock and design drug-like compounds through an atomistic and fragment-based approaches. In the atomistic approach players will have the opportunity to build small molecules by selecting each atom and bond, while constructing their new molecule. Players taking the fragment-based approach will design small molecules from a library of fragments determined to be synthetic and chemically viable. Theses discrete sets of fragments will circumvent combinatorial explosion of possible small molecules built. Player created small-molecules will then be assessed for drug-like properties and ease of synthesis.