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Research Article

Internet Software for the Calculation of the Lipophilicity and Aqueous Solubility of Chemical Compounds

Igor V. Tetko,*^†^‡ Vsevolod Yu. Tanchuk,^‡ Tamara N. Kasheva,^‡ and Alessandro E. P. Villa^†

Laboratoire de Neuro-Heuristique, Institut de Physiologie, Universit de Lausanne, Rue du Bugnon 7, Lausanne, CH-1005, Switzerland, and Biomedical Department, Institute of Bioorganic & Petroleum Chemistry, Murmanskaya 1, Kiev-660, 253660, Ukraine

J. Chem. Inf. Comput. Sci., 2001, 41 (2), pp 246–252

DOI: 10.1021/ci000393l

Publication Date (Web): February 6, 2001

To whom correspondence should be addressed at the Université de Lausanne. Fax: 41-21-692.5505. E-mail: itetko@eliot.unil.ch. World Wide Web: http://www.lnh.unil.ch/itetko.

†

Université de Lausanne.

‡

Institute of Bioorganic & Petroleum Chemistry.

Abstract

In this paper we describe an Internet Java-based technology that allows scientists to make their analytical software available worldwide. The implementation of this technology is exemplified by programs for the calculation of the lipophilicity and water solubility of chemical compounds available at http://www.lnh.unil.ch/itetko/logp. Both these molecular properties are key parameters in quantitative structure−activity relationship studies and are used to provide invaluable information for the overall understanding of the uptake distribution, biotransformation, and elimination of a wide variety of chemicals. The compounds can be analyzed in batch or single-compound mode. The single-compound analysis offers the possibility to compare our results with several popular lipophilicity calculation methods, including CLOGP, KOWWIN, and XLOGP. The chemical compounds are analyzed according to SMILES line notation that can be prepared with the JME molecular editor of Peter Ertl. Conversion to SMILES from 56 formats is also available using the molecular structure information interchange hub developed by Pat Walters and Matt Stahl.

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