By running molecular dynamics simulations and tracking the movement of waters in a binding site of a target protein, one can extract useful information for drug design. This idea has been exploited extensively since the publication of PNAS article by Tom Young et al. in 2007. One of the resulting works has been implemented as a commercial product named WaterMap. Our team has been working on a a method that can generate pharmacophore models from the information about binding sites produced by a similar algorithm. The developed method lends itself readily to structure-based drug design (SBDD) processes. In this talk, I will describe the development of what we call “Water-Pharmacophore” method and its potential applications to a drug design platform involving artificial intelligence.

Development and applications of water-pharmacophore

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.