Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
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ABSTRACT:
SUBMITTER: Yang ZY
PROVIDER: S-EPMC8590336 | biostudies-literature | 2021 Nov
REPOSITORIES: biostudies-literature
Publications
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
Yang Zi-Yi ZY Fu Li L Lu Ai-Ping AP Liu Shao S Hou Ting-Jun TJ Cao Dong-Sheng DS
Journal of cheminformatics 20211113 1
In the process of drug discovery, the optimization of lead compounds has always been a challenge faced by pharmaceutical chemists. Matched molecular pair analysis (MMPA), a promising tool to efficiently extract and summarize the relationship between structural transformation and property change, is suitable for local structural optimization tasks. Especially, the integration of MMPA with QSAR modeling can further strengthen the utility of MMPA in molecular optimization navigation. In this study, ...[more]
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