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Molecule auto-correction to facilitate molecular design.

ABSTRACT: Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators.

SUBMITTER: Kerstjens A

PROVIDER: S-EPMC10873457 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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Molecule auto-correction to facilitate molecular design.

Kerstjens Alan A De Winter Hans H

Journal of computer-aided molecular design 20240216 1

Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators. ...[more]

PMID: 38363377

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