Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices

American Chemical Society (ACS) - Tập 41 Số 6 - Trang 1488-1493 - 2001
Igor V. Tetko1, Vsevolod Yu. Tanchuk1, Tamara N. Kasheva1, Alessandro E. P. Villa1
1Laboratoire de Neuro-Heuristique, Institut de Physiologie, Rue du Bugnon 7, Lausanne, CH-1005, Switzerland, and Biomedical Department, Institute of Bioorganic & Petroleum Chemistry, Murmanskaya 1, Kiev-660, 253660, Ukraine

Tóm tắt

Từ khóa


Tài liệu tham khảo

Nirmalakhandan N. N., 1988, Environ. Sci. Technol., 22, 338, 10.1021/es00168a015

Bodor N., 1992, J. Pharm. Sci., 81, 960

Yalkowsky, S. H.; Banerjee, S. Aqueous Solubility, Methods of Estimation for Organic Compounds:  Marcel Dekker:  New York, Basel and Hong Kong, 1992; pp 128−148.

Klopman G., 1992, J. Chem. Inf. Comput. Sci., 32, 482, 10.1021/ci00009a013

Kühne R., 1995, Chemosphere, 30, 2077, 10.1016/0045-6535(95)00084-L

Nelson T. M., 1994, J. Chem. Inf. Comput. Sci., 34, 609, 10.1021/ci00019a019

Patil G. S, 1994, J. Hazard. Mater., 36, 43, 10.1016/0304-3894(93)E0049-8

Lee Y.-H., 1996, Chemosphere, 33, 2144

Sutter J. M., 1996, J. Chem. Inf. Comput. Sci., 36, 107, 10.1021/ci9501507

Huibers P. D. T., 1998, J. Chem. Inf. Comput. Sci., 38, 292

Abraham M. H., 1999, J. Pharm. Sci., 88, 880

Ran Y., 2001, J. Chem. Inf. Comput. Sci., 41, 357

Huuskonen J, 2000, J. Chem. Inf. Comput. Sci., 40, 777

Yalkowsky S. H., 1990, The ARIZONA Database of Aqueous Solubility

Syracuse Research Corporation, 1994, Physical/Chemical Property Database (PHYSPROP)

Kier L. B., 1999, Molecular Structure Description: The Electrotopological State

Kier L. B., 1986, Molecular Connectivity in Structure−Activity Analysis

Tetko I. V., 1996, J. Chem. Inf. Comput. Sci., 36, 803, 10.1021/ci950204c

Weininger D., 1988, J. Chem. Inf. Comput. Sci., 28, 31, 10.1021/ci00057a005

Tetko I. V., 1995, J. Chem. Inf. Comput. Sci., 35, 833, 10.1021/ci00027a006

Tetko I. V., 1997, Neural Networks, 10, 1374, 10.1016/S0893-6080(97)00005-1

Tetko I. V., 2001, J. Chem. Inf. Comput. Sci., 41, 252

Kovalishyn V. V., 1998, J. Chem. Inf. Comput. Sci., 38, 659, 10.1021/ci980325n

Tetko I. V., 1997, Neural Processing Lett., 6, 50

Andrea T. A., 1990, J. Med. Chem., 33, 2590, 10.1021/jm00171a038

Tetko I. V., 2001, J. Chem. Inf. Comput. Sci., 1407, 1421

Leo A, 1993, Chem. Rev., 93, 1306

Leo A. I., 1999, Persp. Drug Design., 17, 25

Meylan W. M., 1995, J. Pharm. Sci., 84, 92, 10.1002/jps.2600840120

Wang R., 2000, Persp. Drug Design, 19, 66

Myrdal P. B., 1995, Chemosphere, 30, 1637, 10.1016/0045-6535(95)00026-5