Promiscuity and quantitative contribution of UGT2B17 in drug and steroid metabolism determined by experimental and computational approaches
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Input and parameter files used for the publication "Promiscuity and quantitative contribution of UGT2B17 in drug and steroid metabolism determined by experimental and computational approaches" #1. Smile notations of UGT2B17 substrates and non-substrates #2. Pharmacophore(.ph4) hypothesis files for representative compounds; Dicofenac, vorinostat and carvedilol. #3. Simulation input files - topology and molecular dynamics parameters (Vorinostat as a representative example).
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Zenodo创建时间：
2023-05-23
