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Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets
2012
Journal of Cheminformatics
Due to the potentially lethal effects of potent hERG inhibition, in silico approaches which can identify potent (IC 50 < 1 µM) inhibitors are of considerable interest to the pharmaceutical industry [1]. We present recent work [2] in which in silico binary classifiers were trained to discriminate potent inhibitors from compounds exhibiting weaker (IC 50 ≥ 1 µM) inhibition. Initial models were based on a version of the memory efficient Winnow algorithm [3] . These initial models were generated
doi:10.1186/1758-2946-4-s1-o6
fatcat:2lotubaszzgitaj2toukclk3aq