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Peer-Reviewed Publication
J Chem Inf Model2020;60(12):5637-5646.December 28, 2020Journal Article

Scaffold-Constrained Molecular Generation.

Maxime Langevin1,2, Hervé Minoux2, Maximilien Levesque1,3, Marc Bianciotto2
1PASTEUR, Département de chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.
2Molecular Design Sciences - Integrated Drug Discovery, Sanofi R&D, 94400 Vitry-sur-Seine, France.
3Aqemia, 75001 Paris, France.
PubMed DOI

Abstract

One of the major applications of generative models for drug discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold constraints imposed on the structure of the molecules designed. Without enforcing such constraints, the probability of generating molecules with the required scaffold is extremely low and hinders the practicality of gener…

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