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...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.展开更多
文摘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.
