Optimal Compound Downselection To Promote Diversity and Parallel Chemistry DOI
Jenna C. Fromer, A. Volkova,

Connor W. Coley

и другие.

Journal of Chemical Information and Modeling, Год журнала: 2025, Номер unknown

Опубликована: Июнь 1, 2025

Early stage drug discovery and molecular design projects often follow iterative design-make-test cycles. The selection of which compounds to synthesize from all possible candidate is a complex decision inherent these cycles that must weigh multiple factors. We build upon the algorithmic downselection framework SPARROW considers synthetic cost, feasibility, compound utility, extending it address additional critical factors related risk synthesis failure, diversity, parallel chemistry capabilities. These considerations further align with true complexity this decision-making process, allowing capture broader set principles typically reliant on expert chemist intuition. application formulations an exemplary case study highlights SPARROW's ability promote diverse batches whose syntheses are amenable chemistry.

Язык: Английский

Optimal Compound Downselection To Promote Diversity and Parallel Chemistry DOI
Jenna C. Fromer, A. Volkova,

Connor W. Coley

и другие.

Journal of Chemical Information and Modeling, Год журнала: 2025, Номер unknown

Опубликована: Июнь 1, 2025

Early stage drug discovery and molecular design projects often follow iterative design-make-test cycles. The selection of which compounds to synthesize from all possible candidate is a complex decision inherent these cycles that must weigh multiple factors. We build upon the algorithmic downselection framework SPARROW considers synthetic cost, feasibility, compound utility, extending it address additional critical factors related risk synthesis failure, diversity, parallel chemistry capabilities. These considerations further align with true complexity this decision-making process, allowing capture broader set principles typically reliant on expert chemist intuition. application formulations an exemplary case study highlights SPARROW's ability promote diverse batches whose syntheses are amenable chemistry.

Язык: Английский

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