Promiscuity and quantitative contribution of UGT2B17 in drug and steroid metabolism determined by experimental and computational approaches

<p>Input and parameter files used for the publication &quot;Promiscuity and quantitative contribution of UGT2B17 in drug and steroid metabolism determined by experimental and computational approaches&quot;</p> <p>#1. Smile notations of UGT2B17 substrates and non-substrates</p> <p>#2. Pharmacophore(.ph4) hypothesis files for representative compounds; Dicofenac, vorinostat and carvedilol.</p> <p>#3. Simulation input files - topology and molecular dynamics parameters (Vorinostat as a representative example).</p>