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Date
2021-02-22Type
- Journal Article
Abstract
Large databases of biologically relevant molecules, such as ChEMBL, SureChEMBL, or compound collections of pharmaceutical or agrochemical companies, are invaluable sources of medicinal chemistry information, albeit implicit. We developed a modified matched molecular pair approach to systematically and exhaustively extract the transformations in these databases and distill them into snippets of explicit design knowledge that are easily interpretable and directly applicable. The resulting “playbooks of medicinal chemistry design moves” capture the collective pharmaceutical and agrochemical research expertise across multiple chemists, companies, targets, and projects. They can be queried in an automated fashion for systematic prospective design and compound generation. The ChEMBL playbook and an application to exploit it are available at https://github.com/mahendra-awale/medchem_moves. Show more
Publication status
publishedExternal links
Journal / series
Journal of Chemical Information and ModelingVolume
Pages / Article No.
Publisher
American Chemical SocietyOrganisational unit
09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
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