A pharmaceutical company's compound library is one of its most prized assets. A well-designed library must be diverse and drug-like, and must maximize the probability of finding novel hits that can be turned into sustainable, differentiated leads. Compound libraries are typically augmented through internal synthesis or external acquisition. Compound acquisitions often entail major capital investments, and many pharmaceutical companies have established safe-guarding mechanisms to maximize the utility of the acquired chemicals in relation to their own internal efforts. Here we describe a unique crowd-based strategy that we followed in a recent library expansion initiative. Our approach combines chemoinformatics analysis to eliminate clearly non-drug-like matter and organize the remaining compounds into clusters of closely related molecules, with community voting to prioritize which of these clusters should be targeted for acquisition. Apart from the crowd component, much of the novelty in the present work lies in the information and the way it was presented to our medicinal chemists to allow them to make an informed decision while keeping the process as efficient as possible.

Library enhancement through the wisdom of crowds

243rd National Meeting (2012)

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