Computational Approaches for Identifying Optimal Compounds in Drug Discovery
Peter V. Henstock
Over the past several years, computer science research has significantly advanced the field of computational biology. Computer science approaches can certainly impact a range of challenging problems in computational chemistry and drug discovery but have attracted far less attention. This talk will provide a general overview of the drug discovery process and outline a few potential research areas. The talk will focus on the problem of compound library design that aims to identify optimal compounds from a large set through several iterations of guided sampling. Techniques include forming compound representations, clustering, diversity sampling, and training predictive models.
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