D-EXP011

=Objective= To dock CombiUgi Library 2 (500K) against enoyl reductase using Fred. =Procedure= Full explanation given by [|Rajarshi Guha] =Results= Out of 534,006 compounds 129,188 were successfully docked. Since we performed the docking in chunks of 10,000 the consensus scoring was performed for each chunk of 10,000 molecules and not over all compounds that were docked. Thus after completion, we rescored all the docked molecules using the consensus scheme. You can get the rescored data file (containing the final consensus rank as well as the individual scores for each of the scoring schemes that we considered) here ([|D-EXP011A]). ([|text file]) The top 10 molecules are in this SD file: [|D-EXP011B]. The first column is the serial number of the molecule. The column titled consRank is the consensus score generated by considering all 129,188 docked ligands. The column titled Consensus.Score is the Openeye consensus score (which is based on the chunk that the molecule is a part of, so is not really relevant). In all columns lower numbers are better =Discussion= [|See mailing list discussion.] =Conclusion= About a quarter of the CombiUgi Library 2 molecules successfully docked with malarial enoyl reductase and these were ranked by the docking program Fred.