Prediction of drug solubility from Monte Carlo simulations

Bioorganic & Medicinal Chemistry Letters - Tập 10 Số 11 - Trang 1155-1158 - 2000
William L. Jorgensen1, Erin M. Duffy2
1Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA.
2Central Research Division, Pfizer Inc., Groton, CT 06340 USA

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Tài liệu tham khảo

Hansch, C.; Leo, A. Exploring QSAR—Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, DC, 1995.

Sangster, J. Octanol–Water Partition Coefficients: Fundamentals and Physical Chemistry; Wiley: Chichester, 1997.

Buchwald, 1998, Curr. Med. Chem., 5, 353, 10.2174/0929867305666220319102516

Yalkowsky, S. H. Solubility and Solubilization in Aqueous Media; Oxford University: Oxford, 1999.

Katritzky, 2000, J. Chem. Inf. Comput. Sci., 40, 1, 10.1021/ci9903206

Huuskonen, 1998, J. Chem. Inf. Comput. Sci., 38, 450, 10.1021/ci970100x

Mitchell, 1998, J. Chem. Inf. Comput. Sci., 38, 489, 10.1021/ci970117f

Abraham, 1999, J. Pharm. Sci., 89, 868, 10.1021/js9901007

Duffy, E. M.; Jorgensen, W. L. J. Am. Chem. Soc. 2000, 122, 2878.

Jorgensen, 1983, J. Chem. Phys., 79, 926, 10.1063/1.445869

Jorgensen, 1996, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760

Storer, 1995, J. Comput. Aided Mol. Des., 9, 87, 10.1007/BF00117280

Jorgensen, W. L. BOSS Version 4.2; Yale University: New Haven, CT, 2000.

SAS. JMP Version 3; SAS Institute Inc.: Cary, NC, 1995.

Morelock, 1994, J. Pharm. Sci., 83, 948, 10.1002/jps.2600830706