期刊
MEDICINAL CHEMISTRY RESEARCH
卷 21, 期 3, 页码 373-381出版社
SPRINGER BIRKHAUSER
DOI: 10.1007/s00044-010-9540-x
关键词
1-[3-(4-Arylpiperazin-1-yl)propyl]pyrrolidin-2-one derivatives; Antiarrhythmic activity; QSAR analysis
资金
- UMK [29/2010]
The activity of a number of 1-[3-(4-arylpiperazin-1-yl)propyl]pyrrolidin-2-one antiarrhythmic (AA) agents was described using the quantitative structure-activity relationship model by applying it to 33 compounds. The molecular descriptors of the AA activity were obtained by quantum chemical calculations combined with molecular modeling calculations. The resulting model explains up to 91% of the variance and it was successfully validated by four tests (LOO, LMO, external test, and Y-scrambling test). Statistical analysis shows that the AA activity of the studied compounds depends mainly on the PCR and JGI4 descriptors.
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