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- W2040552246 abstract "Traditionally, activity landscape modeling has been focused on analyzing SAR, despite the fact that lead optimization in drug discovery involves concurrent enhancements of activity and ADMET properties of leads. As a case study, we discuss the systematic analysis of activity landscapes, incorporating ADMET considerations, using a dataset of 166 compounds screened for kappa-opioid receptor activity. Pairwise MACCS/Tanimoto structure similarities, property similarities utilizing 33 ADMET descriptors and a 35-dimensional 'violation bit vector' representing drug-likeness are analyzed. We address the question about the range of ADMET property violations that arise from structural changes, subtle and significant. Pairs of compounds are identified bearing identical, comparable and significantly different drug-likeness in the three informative regions of structure-activity landscapes." @default.
- W2040552246 created "2016-06-24" @default.
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- W2040552246 date "2013-08-01" @default.
- W2040552246 modified "2023-10-14" @default.
- W2040552246 title "Systematic characterization of structure–activity relationships and ADMET compliance: a case study" @default.
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- W2040552246 doi "https://doi.org/10.1016/j.drudis.2013.04.002" @default.
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