Prediction on the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase based on gene expression programming.

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作者单位: Qingdao Univ, Inst Comp Sci & Engn Technol, Qingdao 266071, Peoples R China Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 271000, Peoples R China Taishan Med Univ, Coll Pharm, Tai An 271016, Shandong, Peoples R China

摘要: Quantitative structure-activity relationships were developed to predict the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase via heuristic method and gene expression programming . The descriptors of 33 pyrrolidine derivatives were calculated by the software CODESSA, which can calculate quantum chemical, topological, geometrical, constitutional, and electrostatic descriptors. HM was also used for the preselection of 5 appropriate molecular descriptors. Linear and nonlinea...更多; Quantitative structure-activity relationships were developed to predict the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase via heuristic method and gene expression programming . The descriptors of 33 pyrrolidine derivatives were calculated by the software CODESSA, which can calculate quantum chemical, topological, geometrical, constitutional, and electrostatic descriptors. HM was also used for the preselection of 5 appropriate molecular descriptors. Linear and nonlinear QSAR models were developed based on the HM and GEP separately and two prediction models lead to a good correlation coefficient ) of 0.93 and 0.94. The two QSAR models are useful in predicting the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase during the discovery of new anticancer drugs and providing theory information for studying the new drugs.收起

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