Development of a tool for analyzing the distribution of drug-likness score based on chemists' intuition

Abstract

The concept of drug-likeness is important on designing chemical libraries and on virtual screening. The concept is rather subjective and in the early applications, the drug-likeness of compound is determined by medicinal chemists. Although the discriminating is mainly carried out by using machine-learning software nowadays, the ideal training set used is not clear. In order to construct a good example of drug-likeness discrimination, we plan to collect discriminated data done by multiple and diverse medicinal chemists. As the in-house and/or commercially licensed chemical data and commercial software are used in the most of past studies, the discriminators of the data are very limited. In this study, a web-based drug-likeness evaluating program is developed only uses open source software such as MyFaces, MySQL and The Chemistry Development Kit. The compounds to distinguish are selected from the 250,251 data set collected by NCI. Therefore, the program can be used by any chemists without license limitations. The program can try via our web site. The program itself will be available from our web site soon.