Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.

ABSTRACT: 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, a new semi-automated procedure based on KNIME was developed to support MMPA on both large- and small-scale datasets, including molecular preparation, QSAR model construction, applicability domain evaluation, and MMP calculation and application. Two examples covering regression and classification ta

SUBMITTER: Yang ZY 

PROVIDER: S-EPMC8590336 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature