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This paper describes the candidate design environment we developed for efficient identification of promising drug candidates. Developing effective drugs from active molecules is a challenging problem which requires the simultaneous satisfaction of many factors. Traditionally, the drug discovery process is conducted by medicinal chemists whose vital expertise is not readily quantifiable. Recently, in silico modeling and virtual screening have been emerging as valuable tools despite their mixed results early on. Our approach combines the capabilities of computational models with human knowledge using a genetic algorithm and interactive evolutionary computation. We enable the chemist's expertise to play a key role in every stage of the discovery process. Our evolved structures are guaranteed to be within the chemistry space specified by the medicinal chemist, thereby making the results plausible. In this paper, we describe our approach, introduce a case study to test our methodology, and present our results.
Date of Publication: Oct. 2008