title: Prediction on the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase based on gene expression programming.
abstract: Quantitative structure-activity relationships (QSAR) were developed to predict the inhibition ratio of pyrrolidine derivatives on matrix metalloproteinase via heuristic method (HM) and gene expression programming (GEP). 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 (R (2)) 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.
authors: College of Pharmacy, Taishan Medical University, Taian, Shandong 271016, China.
authors: Yuqin
authors: Y
authors: Li
authors: College of Pharmacy, Taishan Medical University, Taian, Shandong 271016, China.
authors: Guirong
authors: G
authors: You
authors: College of Pharmacy, Taishan Medical University, Taian, Shandong 271016, China.
authors: Baoxiu
authors: B
authors: Jia
authors: Institute of Computer Science and Engineering Technology, Qingdao University, Qingdao 266071, China.
authors: Hongzong
authors: H
authors: Si
authors: College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 271000, China.
authors: Xiaojun
authors: X
authors: Yao
mesh_terms: D000465:Algorithms; D005786:Gene Expression Regulation; D061965:Matrix Metalloproteinase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D020782:Matrix Metalloproteinases / Q000378:metabolism*; D008956:Models, Chemical; D011759:Pyrrolidines / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D055672:Static Electricity
chemical_list: D061965:Matrix Metalloproteinase Inhibitors; D011759:Pyrrolidines; D020782:Matrix Metalloproteinases; C032519:pyrrolidine