ChemSpaX: exploration of chemical space by automated functionalization of molecular scaffold.

ABSTRACT: Exploration of the local chemical space of molecular scaffolds by post-functionalization (PF) is a promising route to discover novel molecules with desired structure and function. PF with rationally chosen substituents based on known electronic and steric properties is a commonly used experimental and computational strategy in screening, design and optimization of catalytic scaffolds. Automated generation of reasonably accurate geometric representations of post-functionalized molecular scaffolds is highly desirable for data-driven applications. However, automated PF of transition metal (TM) complexes remains challenging. In this work a Python-based workflow, ChemSpaX, that is aimed at automating the PF of a given molecular scaffold with special emphasis on TM complexes, is introduce

SUBMITTER: Kalikadien AV 

PROVIDER: S-EPMC8887922 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature