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MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models
2012
Bioinformatics
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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
Systematic chemical-genetic and chemical-chemical interaction datasets for prediction of compound synergism
2016
Scientific Data
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A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2019; you can also visit the original URL.
The file type is application/pdf.
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