| 3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis |
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| 作者单位： | ZHOU Peng（College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China） ;LI ZhiLiang（College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082, China） ; |
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| 基金项目： | 国家高技术研究发展计划(863计划);国家重点实验室基金 |
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| 摘 要： | Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary at-tempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into.
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| 收稿时间： | 2006-03-28 |
| 修稿时间： | 2006-09-18 |
3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis |
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| Zhou Peng,Li ZhiLiang. 3D-QSAR studies on glycogen phosphorylase inhibitors by flexible comparative molecular field analysis[J]. Science in China(Chemistry), 2007, 50(4): 568-573. DOI: 10.1007/s11426-007-0068-y |
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| Authors: | Zhou Peng Li ZhiLiang |
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| Affiliation: | 1. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
2. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082, China |
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| Abstract: | Canceling grids accommodating probes in comparative molecular field analysis (CoMFA), the idea of flexibleness is introduced into the CoMFA, and in combination with swarm intelligent algorithm which attempts to optimize distributions of diverse probes around drug molecules, a new 3D-QSAR method is proposed in this context as flexible comparative molecular field analysis (FCoMFA). In preliminary at- tempts to performing QSAR studies on 47 glycogen phosphorylase inhibitors, FCoMFA is employed and confirmed to be potent to exploring ligand-receptor interaction manners at active positions and thus to generating stable and predictable models. Simultaneously by an intuitive graphics regarding probe distribution patterns, impacts of different substituted groups on activities is also given an insight into. |
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| Keywords: | flexible comparative molecular field analysis (FCoMFA) three-dimensional quantitative structure-activity relationship (3D-QSAR) particle swarm optimization algorithm (PSO) glycogen phosphorylase inhibitor probe distribution pattern |
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