1. QSAR study of 1,4-dihydropyridine calcium channel antagonists based on gene expression programming
- Author
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Bo Tao Fan, Tao Wang, Ke Jun Zhang, Zhi De Hu, and Hong Zong Si
- Subjects
Dihydropyridines ,Quantitative structure–activity relationship ,Heuristic (computer science) ,Clinical Biochemistry ,Drug Evaluation, Preclinical ,Gene Expression ,Quantitative Structure-Activity Relationship ,Pharmaceutical Science ,Computational biology ,Biochemistry ,Set (abstract data type) ,Artificial Intelligence ,Drug Discovery ,medicine ,Molecular Biology ,Chemistry ,Calcium channel ,Organic Chemistry ,Dihydropyridine ,Calcium Channel Blockers ,Quantitative model ,Benzene derivatives ,Molecular Medicine ,Gene expression programming ,Algorithms ,medicine.drug - 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.
- Published
- 2006
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