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

Year: 2023

Type: dataset

Abstract: 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).

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.7963698

Authors: Ahire, Deepak, Mariasoosai, Charles, Naji-Talakar, Siavosh, Natesan, Senthil, Prasad, Bhagwat

Institution: Washington State University

Language: English

Topic: Pharmacogenetics and Drug Metabolism

Subfield: Pharmacology

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W4393534750

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