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HAD: An Automated Database Tool for Analyzing Screening Hits in Drug Discovery

2003; American Chemical Society; Volume: 43; Issue: 5 Linguagem: Inglês

10.1021/ci034067s

1520-5142

Jian Shen,

Computational Drug Discovery Methods

Collecting, organizing, and reviewing chemical information associated with screening hits are human time-consuming. The task depends highly on the individual, and human errors may result in missing leads or wasting resources. To overcome these hurdles, we have developed a decision support system, Hits Analysis Database (HAD). HAD is a software tool that automatically generates an ISIS database file containing compound structures, biological activities, calculated properties such as clogP, hazard fragment labels, structure classifications, etc. All data are processed by available software and packed into a single SD file. In addition to search capabilities, HAD provides an overview of structural classes and associated activity statistics. Chemical structures can be organized by maximum common substructure clustering. The ease of use and customized features make HAD a chief tool in lead selection processes.