Dataset Information
Gonzalez2021 - QSAR Prediction Model for CYP2C9 Inhibitor and Substrate
Ontology highlight
ABSTRACT: Analysis of metabolic stability, determining the inhibition of CYP2C9 activity and whether the compounds are a substrate for the CYP2C9 enzyme. The data used to build these models has been publicly available at PubChem (AID1645842) by ADME@NCATS. Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos5jz9
ORGANISM(S): Homo sapiens
SUBMITTER: Zainab Ashimiyu-Abdusalam
PROVIDER: MODEL2404160002 | biostudies-other |
SECONDARY ACCESSION(S): 34183376
REPOSITORIES: biostudies-other
Publications
Development of Robust Quantitative Structure-Activity Relationship Models for CYP2C9, CYP2D6, and CYP3A4 Catalysis and Inhibition.
Drug metabolism and disposition: the biological fate of chemicals 20210628 9
Cytochrome P450 enzymes are responsible for the metabolism of >75% of marketed drugs, making it essential to identify the contributions of individual cytochromes P450 to the total clearance of a new candidate drug. Overreliance on one cytochrome P450 for clearance levies a high risk of drug-drug interactions; and considering that several human cytochrome P450 enzymes are polymorphic, it can also lead to highly variable pharmacokinetics in the clinic. Thus, it would be advantageous to understand ...[more]
