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.Fea...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
基金This work was supported by Fok-Yingtung Educational Foundation(Grant No.98-7-6)Na-tional Chunhui Project Foundation(Grant No.99-4-4+37)+1 种基金Chongqing Applied Fundamental Science Fund(Grant No.01-3-6)Chongqing University Innovation Foundation of Science and Technology(Grant No.03-5-6+04-9-1).
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.
