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In Silico Prediction of Drug Solubility: 2. Free Energy of Solvation in Pure Melts

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

Book ID
127222483
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
160 KB
Volume
111
Category
Article
ISSN
0022-3654

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In silico prediction of drug solubility:
In silico prediction of drug solubility: 4. Will simple potentials suffice?
✍ Kai Lüder; Lennart Lindfors; Jan Westergren; Sture Nordholm; Rasmus Persson; Mik 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB

## 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