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  • Title: QSAR and classification study of 1,4-dihydropyridine calcium channel antagonists based on least squares support vector machines.
    Author: Yao X, Liu H, Zhang R, Liu M, Hu Z, Panaye A, Doucet JP, Fan B.
    Journal: Mol Pharm; 2005; 2(5):348-56. PubMed ID: 16196487.
    Abstract:
    The least squares support vector machine (LSSVM), as a novel machine learning algorithm, was used to develop quantitative and classification models as a potential screening mechanism for a novel series of 1,4-dihydropyridine calcium channel antagonists for the first time. Each compound was represented by calculated structural descriptors that encode constitutional, topological, geometrical, electrostatic, quantum-chemical features. The heuristic method was then used to search the descriptor space and select the descriptors responsible for activity. Quantitative modeling results in a nonlinear, seven-descriptor model based on LSSVM with mean-square errors 0.2593, a predicted correlation coefficient (R(2)) 0.8696, and a cross-validated correlation coefficient (R(cv)(2)) 0.8167. The best classification results are found using LSSVM: the percentage (%) of correct prediction based on leave one out cross-validation was 91.1%. This paper provides a new and effective method for drug design and screening.
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