Identification of false positives in “HTS hits to lead”: The application of Bayesian models in HTS triage to rapidly deliver a series of selective TRPV4 antagonists
Sarah E. Skerratt,James E. J. Mills,Jayesh Mistry
MedChemComm Pub Date : 10/23/2012 00:00:00 , DOI:10.1039/C2MD20259J
Abstract

Herein, we describe the discovery and optimisation of a series of potent and selective TRPV4 antagonists. The application of a variety of computational techniques (including Bayesian modelling) at the HTS triage stage enabled the early deprioritisation of likely frequent hitters. The use of methods to positively prioritise compounds for follow-up screening allowed the rapid identification of a number of interesting TRPV4 antagonist series. The hit-to-lead efforts in one such series, the hydroxypiperidines, will be described.

Graphical abstract: Identification of false positives in “HTS hits to lead”: The application of Bayesian models in HTS triage to rapidly deliver a series of selective TRPV4 antagonists