Title: Fully Automated Creation of Virtual Chemical Fragment Spaces Using the Open-Source Library OpenChemLib
Abstract:Synthetically accessible chemical spaces provide a valuable source to search for small-molecule analogues or new starting points in drug discovery projects. Having a toolbox at hand that can automatic...Synthetically accessible chemical spaces provide a valuable source to search for small-molecule analogues or new starting points in drug discovery projects. Having a toolbox at hand that can automatically create searchable representations of such spaces using reaction definitions and building blocks as inputs is a prerequisite to put this approach into practice. Herein, we present a tool kit to create such virtual chemical spaces. It is part of the OpenChemLib, an open-source Cheminformatics tool kit. Furthermore, we demonstrate the creation of a several billion molecules large chemical space from commercial building blocks and a list of common organic chemistry reactions.Read More
Publication Year: 2022
Publication Date: 2022-01-24
Language: en
Type: article
Indexed In: ['crossref', 'pubmed']
Access and Citation
Cited By Count: 10
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