@article{be75bb4da5bf4437a9ac9d9dadd34159,
title = "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 tasks were provided to gain a better understanding of the importance of MMPA, which has also shown the reliability and utility of this MMPA-by-QSAR pipeline.",
keywords = "Lead optimization, Medicinal chemical rule, MMPA, MMPA-by-QSAR pipeline, QSAR",
author = "Yang, {Zi Yi} and Li Fu and Lu, {Ai Ping} and Shao Liu and Hou, {Ting Jun} and Cao, {Dong Sheng}",
note = "Funding Information: This work was supported by National Natural Science Foundation of China (22173118), Hunan Provincial Science Fund for Distinguished Young Scholars (2021JJ10068), Changsha Municipal Natural Science Foundation (kq2014144), Changsha Science and Technology Bureau project (kq2001034), Key R&D Program of Zhejiang Province (2020C03010), National Science Foundation of China (81773632), Zhejiang Provincial Natural Science Foundation of China (LZ19H300001), and HKBU Strategic Development Fund project (SDF19-0402-P02). The study was approved by the university's review board. Funding Information: This work was co-funded by National Natural Science Foundation of China (22173118), Hunan Provincial Science Fund for Distinguished Young Scholars (2021JJ10068), Changsha Municipal Natural Science Foundation (kq2014144), Changsha Science and Technology Bureau project (kq2001034), Key R&D Program of Zhejiang Province (2020C03010), National Science Foundation of China (81773632), Zhejiang Provincial Natural Science Foundation of China (LZ19H300001), and HKBU Strategic Development Fund project (SDF19-0402-P02). Publisher Copyright: {\textcopyright} 2021, The Author(s).",
year = "2021",
month = nov,
day = "13",
doi = "10.1186/s13321-021-00564-6",
language = "English",
volume = "13",
journal = "Journal of Cheminformatics",
issn = "1758-2946",
publisher = "Chemistry Central",
number = "1",
}