A NEW DESCRIPA NEW DESCRIPTOR OF AMINO ACIDS BASED ON THE THREEDIMENSIONAL VECTOR OF ATOMIC INTERACTION FIELD

查看全文 作　　者：ZHOU Peng1,2, ZHOU Yuan2,3, WU Shirong1,2, LI Bo1,2, TIAN Feifei1,2 & LI Zhiliang1,2 1. College of Chemistry and Chemical Engineering, Chongqing Univer- sity, Chongqing 400044, China;2. Key Laboratory of Biomedical Engineering of Ministry of Education and Chongqing Municipality, Chongqing 400044, China;3. College of Bioengineering, Chongqing University, Chongqing 400044, China 出　　处：《Chinese Science Bulletin》索引2006年第51卷第5期,共6页 摘　　要：A noval molecular structural expression method, three-dimensional vector of atomic interac- tion field (3D-VAIF), has been newly developed based on electrostatic and steric interaction between different types of atoms. Feature descriptors of single amino acid, i.e. principal component scores of struc- tural information for amino acids (SSIA), are obtained through calculation of structural information of 20 coded amino acids using principal component analy- sis (PCA) method, and the strict tests are performed on the property of SSIA by three quantitative struc- ture-activity relationships (QSARs)/quantitative se- quence-activity models (QSAMs) models of 58 ngio- tensin-converting enzymes (ACE), 48 bitter tasting thresholds (BTT) and 31 bradykinin potentiating pentapeptides (BPP). Cumulative multiple correlation coefficients (Rc2um) are 0.789, 0.856 and 0.838; and corresponding cross-validated correlation coefficients (QL2OO) are 0.773, 0.837 and 0.815, respectively. Good results indicate that SSIA are better than tradi- tional descriptors of amino acid in quantitative se- quence-activity relationships of peptide analogues. 关 键 词：氨基酸 结构信息 原子间相互作用力场 定量构效关系 量子化学 主成分分析 多重回归分析 偏最小二乘回归