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J Phys Chem B. 2009 Apr 9;113(14):4501-7. doi: 10.1021/jp806724u.

A blind challenge for computational solvation free energies: introduction and overview.

Author information

1
University of Western Ontario.

Abstract

The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improvement.

PMID:
19338360
DOI:
10.1021/jp806724u

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