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The development of effective drugs for the treatment of human diseases has relied heavily on the use of small molecules that target specific molecular recognition sites. The library of available small molecules is overwhelmingly large, and the experimental study of these compounds to uncover new leads is very expensive. As a result, classical drug discovery projects are slow and require long and expensive timelines. In addition, the trials, failures, and re-purposing that characterize this lengthy process are inefficient and wasteful of the limited resources of a pharmaceutical company. Drug discovery efforts must be more systematic, in both time and expense, to have any hope of discovering significant new classes of drugs. Toward this goal, we have developed a new open learning approach to the study of drug-target interactions, which utilizes computerized decision-support tools and a novel combinatorial library of small molecules. 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