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Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion
2021
Journal of Cheminformatics
AbstractIn 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
doi:10.1186/s13321-021-00564-6
pmid:34774096
pmcid:PMC8590336
fatcat:p2m2jyihjrcsjghapbondjcgpm