Dataset Information
Gonzalez2021 - QSAR Prediction Model for CYP450 enzymes Inhibitor and Substrate
Ontology highlight
ABSTRACT: Analysis of metabolic stability, determining the inhibition of CYP450 activity and whether the compounds are a substrate for the CYP450 enzymes. The data used to build these models is publicly available at PubChem (AID1645840, AID1645841, AID1645842). The tested cyps include CYP2C9, CYP2D6 and CYP3A4. Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos44zp
ORGANISM(S): Homo sapiens
SUBMITTER: Zainab Ashimiyu-Abdusalam
PROVIDER: MODEL2404160004 | 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]
