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In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration

✍ Scribed by Westergren, Jan; Lindfors, Lennart; Höglund, Tobias; Lüder, Kai; Nordholm, Sture; Kjellander, Roland

Book ID: 120426677
Publisher: American Chemical Society
Year: 2007
Tongue: English
Weight: 999 KB
Volume: 111
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp064220w

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## Abstract In view of the extreme importance of reliable computational prediction of aqueous drug solubility, we have established a Monte Carlo simulation procedure which appears, in principle, to yield reliable solubilities even for complex drug molecules. A theory based on judicious application

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