Fake it until you make it? Generative De Novo Design and Virtual Screening of Synthesizable Molecules

Computational techniques, including virtual screening, de novo design, and generative models, play an increasing role in expediting DMTA cycles for modern molecular discovery. However, computationally proposed molecules must be synthetically feasible for laboratory testing. In this perspective, we o...

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Bibliographic Details
Published inChemRxiv
Main Authors Stanley, Megan, Segler, Marwin
Format Paper
LanguageEnglish
Edition2
Subjects
Artificial Intelligence
Biological and Medicinal Chemistry
Chemistry
Chemoinformatics - Computational Chemistry
Organic Chemistry
Organic Synthesis and Reactions
Theoretical and Computational Chemistry
De novo Design
Generative Chemistry
Computer-Aided Drug Discovery
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Summary:Computational techniques, including virtual screening, de novo design, and generative models, play an increasing role in expediting DMTA cycles for modern molecular discovery. However, computationally proposed molecules must be synthetically feasible for laboratory testing. In this perspective, we offer a succinct introduction to the subject, showcase typical workflows to integrate synthesis planning, synthesizability scoring, and molecule generation. Finally, we address limitations and opportunities for future research.
ISSN:2573-2293
DOI:10.26434/chemrxiv-2023-xw0pq-v2