Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds

In this paper we describe an Internet Java-based technology that allows sci entists to make their analytical software available worldwide. The implemen tation 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/similar to itetko/logp. Both these molecular propert ies are key parameters in quantitative structure-activity relationship stud ies and are used to provide invaluable information for the overall understa nding of the uptake distribution, biotransformation, and elimination of a w ide variety of chemicals. The compounds can be analyzed in batch or single- compound mode. The single-compound analysis offers the possibility to compa re our results with several popular lipophilicity calculation methods, incl uding CLOGP, KOWWIN, and XLOGP. The chemical compounds are analyzed accordi ng to SMILES line notation that can be prepared with the JME molecular edit or of Peter Ertl. Conversion to SMILES from 56 formats is also available us ing the molecular structure information interchange hub developed by Pat Wa lters and Matt Stahl.