QSAR study of 1,4-dihydropyridine calcium channel antagonists based on gene expression programming
Hong Zong Si1, Tao Wang, Ke Jun Zhang
1Department of Chemistry, Lanzhou University, 730000 Lanzhou, PR China. sihz03@st.lzu.edu.cn
Abstract:
The gene expression programming, a novel machine learning algorithm, is used to develop quantitative model as a potential screening mechanism for a series of 1,4-dihydropyridine calcium channel antagonists for the first time. The heuristic method was used to search the descriptor space and select the descriptors responsible for activity. A nonlinear, six-descriptor model based on gene expression programming with mean-square errors 0.19 was set up with a predicted correlation coefficient (R2) 0.92. This paper provides a new and effective method for drug design and screening.
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