title: Water, water, everywhere… It's time to stop and think.
abstract: Despite the numerous methods available for predicting the location and affinity of water molecules, there is still a degree of scepticism and reluctance towards using such information within a drug discovery program. Here, I review some of the most common and popular methods to assess whether these apparent concerns are justified. I suggest that the field is approaching maturity and that some methods are capable of giving quantitative predictions, which are confirmed experimentally. This suggests that water-placement methods should be used more widely to help direct chemistry efforts, although more successful examples are required to help validate the techniques.
authors.affiliation: Discovery | Charles River, 8-9 Spire Green Centre, Harlow, Essex CM19 5TR, United Kingdom. Electronic address: Michael.Bodnarchuk@crl.com.
authors.forename: Michael S
authors.initials: MS
authors.lastname: Bodnarchuk
mesh_terms: D055808:Drug Discovery; D009010:Monte Carlo Method; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water