Molecule auto-correction to facilitate molecular design.

IF 3 3区生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Computer-Aided Molecular Design Pub Date : 2024-02-16 DOI:10.1007/s10822-024-00549-1

Alan Kerstjens, Hans De Winter

引用次数: 0

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.

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分子自动校正，方便分子设计。

要确保计算设计的分子在化学上是合理的，充其量只是一件麻烦事。我们提出了一种分子修正算法，可将无效分子图变形为结构相关的有效类似物。该算法以树形搜索的方式实现，由一系列策略指导，以最大限度地降低成本。我们展示了该算法如何应用于分子设计，既可以作为后处理步骤，也可以作为分子生成器的组成部分。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computer-Aided Molecular Design 生物-计算机：跨学科应用

CiteScore

8.00

自引率

8.60%

发文量

审稿时长

3 months

期刊介绍： The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.