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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

ABSTRACT: Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing in silico synthetic planning into their overall approach to accessing target molecules. A data-driven synthesis planning program is one component being developed and evaluated by the Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium, comprising MIT and 13 chemical and pharmaceutical company members. Together, we wrote this perspective to share how we think predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS member companies, and the outlook for this field.

SUBMITTER: Struble TJ

PROVIDER: S-EPMC7457232 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

Struble Thomas J TJ Alvarez Juan C JC Brown Scott P SP Chytil Milan M Cisar Justin J DesJarlais Renee L RL Engkvist Ola O Frank Scott A SA Greve Daniel R DR Griffin Daniel J DJ Hou Xinjun X Johannes Jeffrey W JW Kreatsoulas Constantine C Lahue Brian B Mathea Miriam M Mogk Georg G Nicolaou Christos A CA Palmer Andrew D AD Price Daniel J DJ Robinson Richard I RI Salentin Sebastian S Xing Li L Jaakkola Tommi T Green William H WH Barzilay Regina R Coley Connor W CW Jensen Klavs F KF

Journal of medicinal chemistry 20200414 16

Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing <i>in silico</i> synthetic planning into their overall approach to accessing target molecules. A data-driven synthesis planning program is one component being developed and evaluated by the Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium, comprising MIT and 13 c ...[more]

PMID: 32243158

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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.

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