Article ID Journal Published Year Pages File Type
2079836 Drug Discovery Today 2016 8 Pages PDF
Abstract

•Six computational methods for water molecule placement and analysis reviewed alongside relevant case studies.•Field is approaching maturity.•Adoption into mainstream drug discovery programs will increase as more literature-based case studies are published.

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.

Related Topics
Life Sciences Biochemistry, Genetics and Molecular Biology Biotechnology
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