Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity
Mariama Jaiteh; Ismael Rodríguez‐Espigares; Jana Selent; Jens Carlsson · 2020 · PLoS Computational Biology
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract
Rational drug design for G protein-coupled receptors (GPCRs) is limited by the small number of available atomic resolution structures. We assessed the use of homology modeling to predict the structures of two therapeutically relevant GPCRs and strategies to improve the performance of virtual screening against modeled binding sites. Homology models of the D2 dopamine (D2R) and serotonin 5-HT2A receptors (5-HT2AR) were generated based on crystal structures of 16 different GPCRs. Comparison of the homology models to D2R and 5-HT2AR crystal structures showed that accurate predictions could be obta
Abstract by Mariama Jaiteh; Ismael Rodríguez‐Espigares; Jana Selent; Jens Carlsson, PLoS Computational Biology (2020) — licensed CC BY 4.0.
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Metadata source: OpenAlex · DOI 10.1371/journal.pcbi.1007680