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The MolClass toolkit and data portal generates computational models from user-defined small molecule datasets based on structural features identified in hit and non-hit molecules in different screens. ... Each new model is applied to all datasets in the database to classify compound specificity. ... ACKNOWLEDGEMENTS We thank Lutz Fischer for support on improving MolClass Java code, Michaela Spitzer for comments on the manuscript, Ryusuke Kimura for improvements of the web interface and anonymous reviewers ...doi:10.1093/bioinformatics/bts349 pmid:22711790 pmcid:PMC3413392 fatcat:qcbrzvaevncnvltrutlhtaqbqa
We selected 128 structurally diverse cryptagens and tested all pairwise combinations to generate a benchmark dataset of 8,128 pairwise chemicalchemical interaction tests for synergy prediction, termed ... The CGM and CM datasets will facilitate the benchmarking of computational approaches for synergy prediction, as well as chemical structure-activity relationship models for anti-fungal drug discovery. ... The full CGM and CM datasets can be accessed at ChemGRID, a web portal that also houses a suite of tools that enable the interrogation and visualization of the chemical interaction datasets (Fig. 4) . ...doi:10.1038/sdata.2016.95 pmid:27874849 pmcid:PMC5127411 fatcat:buolxdv6wzc6nmqxhwiuuai5zq