ABSTRACT
The design of small-molecule libraries has emerged in recent years as one of the important tasks aiding the multidisciplinary effort (computational, combinatorial, and medicinal chemistry and biological testing) in pharmaceutical drug design and development ( 1-6). In spite of the deployment of high throughout screening (HTS) strategies for testing, it proves to be practically impossible or very expensive to test large (corporate or publicly/commercially available) chemical libraries because of their sheer magnitude. In several cases, HTS strategies would not even
be feasible. Thus, as a matter of economics and logistics, compound prioritization for biological testing must occur at an early stage (reaction planning) and even at subsequent stages of the drug development "funnel." The process of prioritization often involves obtaining the best compromise optimizing several factors: chemical diversity (5), druglikeness (7-10), and potential for biologicaVphannacological activity (11,12).
