Understanding and predicting druggability. A high-throughput method for detection of drug binding sites.
By Peter Schmidtke, Xavier Barril. Journal of Medicinal Chemistry, 2010
298 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Molecular Biology, Pharmacology
View Paper: https://www.semanticscholar.org/paper/e7368b05dfcfbbc1aa0bf18fc0a5ab545aa8b101
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In Computational Theory and Mathematics
In Molecular Biology
In Pharmacology
Citations in the corpus
- MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories (2011, unknown): “…of two descriptors: the pocket volume and fact that the size of the binding site is a major limitation to the binding of compounds, the second is a powerful predictor of the druggability of a binding site (Schmidtke and Barril, 2010). observed that the P-loop lining the binding site is opening.”
- DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment (2012, methodology): “Although methods for fully automatic structure-based druggability predictions such as SiteMap (Halgren, 2009), Fpocket (Schmidtke and Barril, 2010) and DLID (Sheridan et al., 2010) exist, none of these methods is available online for predictions on new targets.”