| Literature DB >> 27210724 |
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.Entities:
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Year: 2016 PMID: 27210724 DOI: 10.1016/j.drudis.2016.05.009
Source DB: PubMed Journal: Drug Discov Today ISSN: 1359-6446 Impact factor: 7.851