-
2
-
-
0008318991
-
Correlation of heats of isomerization and differences in heats of vaporiza-tion of isomers, among the paraffin hydrocarbons
-
Wiener H. Correlation of heats of isomerization and differences in heats of vaporiza-tion of isomers, among the paraffin hydrocarbons. J. Phys. Chem. 1948; 52: 2636-2638.
-
(1948)
J. Phys. Chem
, vol.52
, pp. 2636-2638
-
-
Wiener, H.1
-
3
-
-
0001219776
-
Topological index. A new proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons
-
Hosoya H. Topological index. A new proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. 1971; 44: 2332-2339.
-
(1971)
Bull. Chem. Soc
, vol.44
, pp. 2332-2339
-
-
Hosoya, H.1
-
4
-
-
8644280181
-
On characterization of molecular branching
-
Randic M. On characterization of molecular branching. J. Am. Chem. Soc. 1975; 97: 6609-6615.
-
(1975)
J. Am. Chem. Soc
, vol.97
, pp. 6609-6615
-
-
Randic, M.1
-
5
-
-
9444296174
-
High discrimmation distance-based topological index
-
Balaban AT. High discrimmation distance-based topological index. Chem. Phys. Lett. 1982; 89: 399-404.
-
(1982)
Chem. Phys. Lett
, vol.89
, pp. 399-404
-
-
Balaban, A.T.1
-
6
-
-
0001321370
-
QSPR: The correlation and quantitative prediction of chemical and physical properties from structure
-
Katritzky AR, Lobanov VS, Karelson M. QSPR: the correlation and quantitative prediction of chemical and physical properties from structure. Chem. Soc. Rev. 1995; 24: 279-287.
-
(1995)
Chem. Soc. Rev
, vol.24
, pp. 279-287
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
7
-
-
0002905234
-
Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties
-
Katritzky AR, Maran U, Lobanov VS, Karelson M. Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. J. Chem. Inf. Comput. Sci. 2000; 40: 1-18.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 1-18
-
-
Katritzky, A.R.1
Maran, U.2
Lobanov, V.S.3
Karelson, M.4
-
8
-
-
0025155575
-
An electrotopological state index for atoms in molecules
-
Kier LB, Hall LH. An electrotopological state index for atoms in molecules. Pharm. Res. 1990; 7: 801-807.
-
(1990)
Pharm. Res
, vol.7
, pp. 801-807
-
-
Kier, L.B.1
Hall, L.H.2
-
9
-
-
33751499087
-
The electrotopological state: Structure information at the atomic level for molecular graph
-
Hall LH, Kier LB. The electrotopological state: structure information at the atomic level for molecular graph. J. Chem. Inf. Comput. Sci. 1991; 31: 76-83.
-
(1991)
J. Chem. Inf. Comput. Sci
, vol.31
, pp. 76-83
-
-
Hall, L.H.1
Kier, L.B.2
-
10
-
-
0000462999
-
Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering
-
Wild DJ, Blankley CJ. Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering. J. Chem. Inf. Comput. Sci. 2000: 40: 155-162.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 155-162
-
-
Wild, D.J.1
Blankley, C.J.2
-
11
-
-
0001232509
-
On the properties of bit string-based measures of chemical similarity
-
Flower DR. On the properties of bit string-based measures of chemical similarity. J. Chem. Inf. Comput. Sci. 1998; 38: 379-386.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 379-386
-
-
Flower, DR.1
-
12
-
-
0033193582
-
Database searching for compounds with similar biological activities using short binary bit string representations of molecules
-
Xue L, Godden JW, Bajorath J. Database searching for compounds with similar biological activities using short binary bit string representations of molecules. J. Chem. Inf. Comput. Sci. 1999; 39: 881-886.
-
(1999)
J. Chem. Inf. Comput. Sci
, vol.39
, pp. 881-886
-
-
Xue, L.1
Godden, J.W.2
Bajorath, J.3
-
13
-
-
18244426693
-
A TOPS-MODE approach to predict adenosine kinase inhibition
-
González MP, Terán C. A TOPS-MODE approach to predict adenosine kinase inhibition. Bioorg. Med. Chem. Lett. 2004; 14: 3077-3079.
-
(2004)
Bioorg. Med. Chem. Lett
, vol.14
, pp. 3077-3079
-
-
González, M.P.1
Terán, C.2
-
14
-
-
18244424730
-
A TOPS-MODE approach to predict affinity for A1 adenosine receptors. 2-(Arylamino) adenosine analogues
-
González MP, Terán C. A TOPS-MODE approach to predict affinity for A1 adenosine receptors. 2-(Arylamino) adenosine analogues. Bioorg. Med. Chem. 2004; 12: 2985-2993.
-
(2004)
Bioorg. Med. Chem
, vol.12
, pp. 2985-2993
-
-
González, M.P.1
Terán, C.2
-
15
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer RD, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988; 110: 5959-5967.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
16
-
-
0027944195
-
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
-
Klebe G, Abraham U, Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J. Med. Chem. 1994; 37: 4130-4146.
-
(1994)
J. Med. Chem
, vol.37
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
17
-
-
0023759007
-
The hypothetical active site lattice. An approach to Modeling active sites from data on inhibitor molecules
-
Doweyko AM. The hypothetical active site lattice. An approach to Modeling active sites from data on inhibitor molecules. J. Med. Chem. 1988; 31: 1396-1406.
-
(1988)
J. Med. Chem
, vol.31
, pp. 1396-1406
-
-
Doweyko, A.M.1
-
18
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important molecules
-
Goodford PJ. A computational procedure for determining energetically favorable binding sites on biologically important molecules. J. Med. Chem. 1985; 28: 849-857.
-
(1985)
J. Med. Chem
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
19
-
-
0028706933
-
COMPASS-a shape-based machine learning tool for drug design
-
Jain AN, Dietterich TG, Lathrop RH, Chapman D, Critchlow RE, Webster TA, Lozaoperez T. COMPASS-a shape-based machine learning tool for drug design. J. Comput. Aided Mol. Des. 1994; 8: 635-652.
-
(1994)
J. Comput. Aided Mol. Des
, vol.8
, pp. 635-652
-
-
Jain, A.N.1
Dietterich, T.G.2
Lathrop, R.H.3
Chapman, D.4
Critchlow, R.E.5
Webster, T.A.6
Lozaoperez, T.7
-
20
-
-
84984376233
-
New molecular descriptors for 2D and 3D structures. Theory
-
Todeschini R, Lasagni M, Marengo E. New molecular descriptors for 2D and 3D structures. Theory. J. Chemom. 1994; 8: 263-272.
-
(1994)
J. Chemom
, vol.8
, pp. 263-272
-
-
Todeschini, R.1
Lasagni, M.2
Marengo, E.3
-
21
-
-
0028819599
-
Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polycyclic aromatic hydrocarbons
-
Todeschini R, Gramatice P, Provenzani R. Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polycyclic aromatic hydrocarbons. Chemom. Intell. Lab. Syst. 1995; 27: 221-229.
-
(1995)
Chemom. Intell. Lab. Syst
, vol.27
, pp. 221-229
-
-
Todeschini, R.1
Gramatice, P.2
Provenzani, R.3
-
22
-
-
0030641914
-
MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D-QSAR study in a series of steroids
-
Bravi G, Gancia E, Mascagni P, Pegna M, Todeschini R, Zaliani A. MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D-QSAR study in a series of steroids. J. Comput. Aided Mol. Des. 1997; 11: 79-92.
-
(1997)
J. Comput. Aided Mol. Des
, vol.11
, pp. 79-92
-
-
Bravi, G.1
Gancia, E.2
Mascagni, P.3
Pegna, M.4
Todeschini, R.5
Zaliani, A.6
-
23
-
-
0029977466
-
Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition
-
Silverman BD, Platt DE. Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. J. Med. Chem. 1996; 39: 2129-2140.
-
(1996)
J. Med. Chem
, vol.39
, pp. 2129-2140
-
-
Silverman, B.D.1
Platt, D.E.2
-
24
-
-
0031085401
-
EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis
-
Ferguson AM, Heritage T, Jonathon P, Pack SE, Phillips L, Rogan J, Snaith PJ. EVA: a new theoretically based molecular descriptor for use in QSAR/QSPR analysis. J. Cornput. Aided Mol. Des. 1997; 11: 143-147.
-
(1997)
J. Cornput. Aided Mol. Des
, vol.11
, pp. 143-147
-
-
Ferguson, A.M.1
Heritage, T.2
Jonathon, P.3
Pack, S.E.4
Phillips, L.5
Rogan, J.6
Snaith, P.J.7
-
25
-
-
0036856114
-
Distance profiles (DiP): A translationally and rotationally invariant 3D structure descriptor capturing steric properties of molecules
-
Baumann K. Distance profiles (DiP): a translationally and rotationally invariant 3D structure descriptor capturing steric properties of molecules. Quant. Struct.-Act. Relat. 2002; 21: 507-519.
-
(2002)
Quant. Struct.-Act. Relat
, vol.21
, pp. 507-519
-
-
Baumann, K.1
-
26
-
-
11744325593
-
Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance edge (MDE) vector λ
-
Liu S, Cao C, Li Z. Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance edge (MDE) vector λ. J. Chem. Inf. Comput. Sci. 1998; 38: 387-394.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.38
, pp. 387-394
-
-
Liu, S.1
Cao, C.2
Li, Z.3
-
27
-
-
0000970724
-
Molecular electronegative distance vector (MEDV) relating to 15 properties of alkanes
-
Liu S, Cai S, Cao C, Li Z. Molecular electronegative distance vector (MEDV) relating to 15 properties of alkanes. J. Chem. Inf. Comput. Sci. 2000; 40: 1337-1348.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 1337-1348
-
-
Liu, S.1
Cai, S.2
Cao, C.3
Li, Z.4
-
28
-
-
0034916711
-
Investigation on quantitative relationship between chemical shift of carbon-13 nuclear magnetic resonance spectra and molecular topological structure based on a novel atomic distance-edge vector (ADEV)
-
Liu S, Liu H, Yu B, Cao C, Li Z. Investigation on quantitative relationship between chemical shift of carbon-13 nuclear magnetic resonance spectra and molecular topological structure based on a novel atomic distance-edge vector (ADEV). J. Chemom. 2001; 15: 427-438.
-
(2001)
J. Chemom
, vol.15
, pp. 427-438
-
-
Liu, S.1
Liu, H.2
Yu, B.3
Cao, C.4
Li, Z.5
-
29
-
-
0042730048
-
Preliminary approach to estimation and prediction of infrared spectroscopy for Mannich bases by atomic electronegativity distance vector (VAED)
-
Liao C, Chen Z, Yin Z, Li Z. Preliminary approach to estimation and prediction of infrared spectroscopy for Mannich bases by atomic electronegativity distance vector (VAED). Comput. Biol. Chem. 2003; 27: 229-239.
-
(2003)
Comput. Biol. Chem
, vol.27
, pp. 229-239
-
-
Liao, C.1
Chen, Z.2
Yin, Z.3
Li, Z.4
-
30
-
-
0021095856
-
Protein folding by restrained energy minimization and molecular dynamics
-
Levitt M. Protein folding by restrained energy minimization and molecular dynamics. J. Mol. Biol. 1983; 170: 723-764.
-
(1983)
J. Mol. Biol
, vol.170
, pp. 723-764
-
-
Levitt, M.1
-
31
-
-
0029065636
-
Receptor surface models. 1. Definition and construction
-
Hahn M. Receptor surface models. 1. Definition and construction. J. Med. Chem. 1995; 38: 2080-2090.
-
(1995)
J. Med. Chem
, vol.38
, pp. 2080-2090
-
-
Hahn, M.1
-
32
-
-
0026292147
-
HINT-a new method of empirical hydrophobic field calculation for CoMFA
-
Kellogg GE, Serous SF, Abraham DJ. HINT-a new method of empirical hydrophobic field calculation for CoMFA. J. Comput. Aided Mol. Des. 1991; 5: 545-552.
-
(1991)
J. Comput. Aided Mol. Des
, vol.5
, pp. 545-552
-
-
Kellogg, G.E.1
Serous, S.F.2
Abraham, D.J.3
-
33
-
-
0001308921
-
A rapid approximation to the solvent accessible surface areas of atoms
-
Hasel W, Hendrikson TF, Still WC. A rapid approximation to the solvent accessible surface areas of atoms. Tetrahed. Comp. Method. 1988; 1: 103-116.
-
(1988)
Tetrahed. Comp. Method
, vol.1
, pp. 103-116
-
-
Hasel, W.1
Hendrikson, T.F.2
Still, W.C.3
-
34
-
-
10344264422
-
Estimating protein-ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation
-
Pei J, Wang Q, Zhou J, Lai L. Estimating protein-ligand binding free energy: atomic solvation parameters for partition coefficient and solvation free energy calculation. Proteins 2004: 57: 651-664.
-
(2004)
Proteins
, vol.57
, pp. 651-664
-
-
Pei, J.1
Wang, Q.2
Zhou, J.3
Lai, L.4
-
35
-
-
0001681052
-
The collinearity problem in linear regression-the partial least squares (PLS) approach to generalized inverses
-
Wold S, Rube A, Wold H, Dunn WJ. The collinearity problem in linear regression-the partial least squares (PLS) approach to generalized inverses. Siam J. Sci. Stat. Comput. 1984; 5: 735-743.
-
(1984)
Siam J. Sci. Stat. Comput
, vol.5
, pp. 735-743
-
-
Wold, S.1
Rube, A.2
Wold, H.3
Dunn, W.J.4
-
36
-
-
85162676194
-
PLS regression methods
-
Hoskuldsson P. PLS regression methods. J. Chemom. 1988; 2: 211-228.
-
(1988)
J. Chemom
, vol.2
, pp. 211-228
-
-
Hoskuldsson, P.1
-
38
-
-
33645028278
-
On selection of training and test sets for the development of predictive QSAR models
-
Leonard JT, Roy K. On selection of training and test sets for the development of predictive QSAR models. QSAR Comb. Sci. 2006; 25: 235-251.
-
(2006)
QSAR Comb. Sci
, vol.25
, pp. 235-251
-
-
Leonard, J.T.1
Roy, K.2
-
39
-
-
18844475357
-
Validation subset selections for extrapolation oriented QSPAR models
-
SYantai-Kis C, Kövesdi I, Kéri G, Orfi L. Validation subset selections for extrapolation oriented QSPAR models. Mol. Divers. 2003; 7: 37-43.
-
(2003)
Mol. Divers
, vol.7
, pp. 37-43
-
-
SYantai-Kis, C.1
Kövesdi, I.2
Kéri, G.3
Orfi, L.4
-
40
-
-
5444232094
-
Validated QSAR prediction of OH tropospheric degradation of VOCs: Splitting into training-test sets and consensus Modeling
-
Gramatica P, Pilutti P, Papa E. Validated QSAR prediction of OH tropospheric degradation of VOCs: splitting into training-test sets and consensus Modeling. J. Chem. Inf. Comput. Sci. 2004; 44: 1794-1802.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 1794-1802
-
-
Gramatica, P.1
Pilutti, P.2
Papa, E.3
-
42
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha A, Gramatica P, Gombar VK. The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb. Sci. 2003: 22: 69-77.
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
43
-
-
0026462829
-
Synthesis and ACE inhibitory activity of the stereoisomers of perindopril (S9490) and perindoprilate (S9780)
-
Vincent M, Marchand B, Remond G, Jaguelin-Guinamant S, Damien G, Portevin B, Baumal JY, Volland J, Bouchet J, Lambert P, Serldz B, Luitjen W, Lauibie M, Schiavi P. Synthesis and ACE inhibitory activity of the stereoisomers of perindopril (S9490) and perindoprilate (S9780). Drug Des. Discov. 1992; 9: 11-28.
-
(1992)
Drug Des. Discov
, vol.9
, pp. 11-28
-
-
Vincent, M.1
Marchand, B.2
Remond, G.3
Jaguelin-Guinamant, S.4
Damien, G.5
Portevin, B.6
Baumal, J.Y.7
Volland, J.8
Bouchet, J.9
Lambert, P.10
Serldz, B.11
Luitjen, W.12
Lauibie, M.13
Schiavi, P.14
-
44
-
-
0002519103
-
Angiotensin-converting enzyme inhibitors: Evolution of a new class of antihypertensive drugs
-
Horovitz ZP ed, Urban and Schwarzenberg: Baltimore
-
Cushman DW, Cheung HS, Sabo EF, Ondetti MA. Angiotensin-converting enzyme inhibitors: evolution of a new class of antihypertensive drugs. In Angiotensin-Converting Enzyme Inhibitors: Mechanisms of Action and Clinical Implications, Horovitz ZP (ed.). Urban and Schwarzenberg: Baltimore, 1981; 3-25.
-
(1981)
Angiotensin-Converting Enzyme Inhibitors: Mechanisms of Action and Clinical Implications
, pp. 3-25
-
-
Cushman, D.W.1
Cheung, H.S.2
Sabo, E.F.3
Ondetti, M.A.4
-
45
-
-
0025811052
-
Minimum analogue peptide sets (MAPS) for quantitative structure-activity relationships
-
Hellberg S, Eriksson L, Jonsson J, Lindgren F, Sjöström M, Skagerberg B, Wold S, Andrews P. Minimum analogue peptide sets (MAPS) for quantitative structure-activity relationships. Int. J. Pept. Protein Res. 1991: 37: 414-424.
-
(1991)
Int. J. Pept. Protein Res
, vol.37
, pp. 414-424
-
-
Hellberg, S.1
Eriksson, L.2
Jonsson, J.3
Lindgren, F.4
Sjöström, M.5
Skagerberg, B.6
Wold, S.7
Andrews, P.8
-
46
-
-
0027232379
-
Amino acids characterization by GRID and multivariate data analysis
-
Cocchi M, Johansson E. Amino acids characterization by GRID and multivariate data analysis. Quant. Struct.-Act. Relat. 1993; 12: 1-8.
-
(1993)
Quant. Struct.-Act. Relat
, vol.12
, pp. 1-8
-
-
Cocchi, M.1
Johansson, E.2
-
47
-
-
0029031962
-
Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues
-
Collantes ER, Dunn WJ. Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues. J. Med. Chem. 1995; 38: 2705-2713.
-
(1995)
J. Med. Chem
, vol.38
, pp. 2705-2713
-
-
Collantes, E.R.1
Dunn, W.J.2
-
48
-
-
0000610485
-
MS-WHIM scores for amino acids: A new 313-description for peptide QSAR and QSPR studies
-
Zaliani A, Gancia E. MS-WHIM scores for amino acids: a new 313-description for peptide QSAR and QSPR studies. J. Chem. Inf. Comput. Sci. 1999; 39: 525-533.
-
(1999)
J. Chem. Inf. Comput. Sci
, vol.39
, pp. 525-533
-
-
Zaliani, A.1
Gancia, E.2
-
49
-
-
4444234911
-
On structural parameterization and molecular modeling of peptide analogues by molecular electronegativity edge vector (VMEE): Estimation and prediction for biological activity of pentapeptides
-
Li Z, Fu B, Wang Y, Liu S. On structural parameterization and molecular modeling of peptide analogues by molecular electronegativity edge vector (VMEE): estimation and prediction for biological activity of pentapeptides. J Chin. Chem. Soc. 2001; 48: 937-944.
-
(2001)
J Chin. Chem. Soc
, vol.48
, pp. 937-944
-
-
Li, Z.1
Fu, B.2
Wang, Y.3
Liu, S.4
-
50
-
-
0036557850
-
Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides, and COX-2 inhibitors
-
Liu S, Yin C, Wang L. Combined MEDV-GA-MLR method for QSAR of three panels of steroids, dipeptides, and COX-2 inhibitors. J. Chem. Inf. Comput. Sci. 2002; 42: 749-756.
-
(2002)
J. Chem. Inf. Comput. Sci
, vol.42
, pp. 749-756
-
-
Liu, S.1
Yin, C.2
Wang, L.3
-
51
-
-
4444340522
-
A novel MHDV descriptor for dipeptide QSAR studies
-
Liu S, Yin C, Cal S, Li Z. A novel MHDV descriptor for dipeptide QSAR studies. J. Chin. Chem. Soc. 2001; 48: 253-260.
-
(2001)
J. Chin. Chem. Soc
, vol.48
, pp. 253-260
-
-
Liu, S.1
Yin, C.2
Cal, S.3
Li, Z.4
-
52
-
-
0035263421
-
QSAR study of steroid benchmark and dipeptides based on MEDV-13
-
Liu S, Yin C, Cai S, Li Z. QSAR study of steroid benchmark and dipeptides based on MEDV-13. J. Chem. Inf. Comput. Sci. 2001; 41: 321-329.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 321-329
-
-
Liu, S.1
Yin, C.2
Cai, S.3
Li, Z.4
-
53
-
-
33144455184
-
A new set of amino acid descriptors and its application in peptide QSARs
-
Mei H, Liao Z, Zhou Y, Li Z. A new set of amino acid descriptors and its application in peptide QSARs. Biopolym. Pept. Sci. 2005; 80: 775-786.
-
(2005)
Biopolym. Pept. Sci
, vol.80
, pp. 775-786
-
-
Mei, H.1
Liao, Z.2
Zhou, Y.3
Li, Z.4
-
54
-
-
33748875433
-
A new descriptor of amino acids based on the atomic interaction field
-
Zhou P, Zhou Y, Wu S, Li B. Tian F, Li Z. A new descriptor of amino acids based on the atomic interaction field. Chin. Sci. Bull. 2006; 51: 524-529.
-
(2006)
Chin. Sci. Bull
, vol.51
, pp. 524-529
-
-
Zhou, P.1
Zhou, Y.2
Wu, S.3
Li, B.4
Tian, F.5
Li, Z.6
-
55
-
-
33846822139
-
T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides
-
Tian F, Zhou P, Li Z. T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides. J. Mol. Struct. 2007; 830: 106-115.
-
(2007)
J. Mol. Struct
, vol.830
, pp. 106-115
-
-
Tian, F.1
Zhou, P.2
Li, Z.3
-
56
-
-
33750452703
-
Genetic algorithm-based virtual screening of combinative mode for peptide/protein
-
Zhou P, Tian F, Li B, Wu S, Li Z. Genetic algorithm-based virtual screening of combinative mode for peptide/protein. Acta Chim. Sinica 2006; 64: 691-697.
-
(2006)
Acta Chim. Sinica
, vol.64
, pp. 691-697
-
-
Zhou, P.1
Tian, F.2
Li, B.3
Wu, S.4
Li, Z.5
-
57
-
-
0034677653
-
A novel family of mammalian taste receptors
-
Adler E, Hoon MA, Mueller KL, Chandrashekar J, Ryba NJP, Zuker CS. A novel family of mammalian taste receptors. Cell 2000; 100: 693-702.
-
(2000)
Cell
, vol.100
, pp. 693-702
-
-
Adler, E.1
Hoon, M.A.2
Mueller, K.L.3
Chandrashekar, J.4
Ryba, N.J.P.5
Zuker, C.S.6
-
58
-
-
0034611738
-
A family of candidate taste receptors in human and mouse
-
Matsunami H, Montmayeur J, Buck LB. A family of candidate taste receptors in human and mouse. Nature 2000; 404: 601-604.
-
(2000)
Nature
, vol.404
, pp. 601-604
-
-
Matsunami, H.1
Montmayeur, J.2
Buck, L.B.3
-
59
-
-
0023428914
-
Quantitative structure-activity relationships of bitter thresholds of amino acids, peptides and their derivatives
-
Asao M, Iwamara H, Akamatsu M, Fujita T. Quantitative structure-activity relationships of bitter thresholds of amino acids, peptides and their derivatives. J. Med. Chem. 1987; 30: 1873-1879.
-
(1987)
J. Med. Chem
, vol.30
, pp. 1873-1879
-
-
Asao, M.1
Iwamara, H.2
Akamatsu, M.3
Fujita, T.4
-
60
-
-
0024425633
-
Multivariate parametrization of 55 coded and non-coded amino acids
-
Jonsson J, Eriksson L, Hellberg S, Sjostroem M, Wold S, Multivariate parametrization of 55 coded and non-coded amino acids. Quant. Struct.-Act. Relat. 1989; 8: 203-209.
-
(1989)
Quant. Struct.-Act. Relat
, vol.8
, pp. 203-209
-
-
Jonsson, J.1
Eriksson, L.2
Hellberg, S.3
Sjostroem, M.4
Wold, S.5
-
61
-
-
4444320784
-
Stochastic-based descriptors studying peptides biological properties: Modeling the bitter tasting threshold of dipeptides
-
de Armas RR, Diaz HG, Molin R, González MP, Uriarte E. Stochastic-based descriptors studying peptides biological properties: modeling the bitter tasting threshold of dipeptides. Bioorg. Med. Chem. 2004; 12: 4815-4822.
-
(2004)
Bioorg. Med. Chem
, vol.12
, pp. 4815-4822
-
-
de Armas, R.R.1
Diaz, H.G.2
Molin, R.3
González, M.P.4
Uriarte, E.5
-
62
-
-
0017584729
-
Design of potent competitive inhibition of angiotensin-converting enzyme
-
Cushman DW, Ondetti MA. Design of potent competitive inhibition of angiotensin-converting enzyme. Biochemistry 1977; 16: 5484-5488.
-
(1977)
Biochemistry
, vol.16
, pp. 5484-5488
-
-
Cushman, D.W.1
Ondetti, M.A.2
-
63
-
-
3042732126
-
Structural details on the binding of antihypertensive drugs captopril andenalaprilat to human testicular angiotensin I-converting enzyme
-
Natesh R, Schwager SL, Evans HR, Sturrock ED, Acharya KR. Structural details on the binding of antihypertensive drugs captopril andenalaprilat to human testicular angiotensin I-converting enzyme. Biochemistry 2004; 43: 8718-8724.
-
(2004)
Biochemistry
, vol.43
, pp. 8718-8724
-
-
Natesh, R.1
Schwager, S.L.2
Evans, H.R.3
Sturrock, E.D.4
Acharya, K.R.5
-
64
-
-
34548263582
-
-
Hypercube Inc., HyperChem 7.5, 2004; www.hyper.com.
-
Hypercube Inc., HyperChem 7.5, 2004; www.hyper.com.
-
-
-
-
65
-
-
34548225848
-
-
Fujitsu Inc., BioMedCAChe 6.1, 2004; http:///www.cachesoftware.com.
-
Fujitsu Inc., BioMedCAChe 6.1, 2004; http:///www.cachesoftware.com.
-
-
-
-
66
-
-
0025390935
-
MOPAC: A semiepirical molecular orbital program
-
Stewart JJP. MOPAC: A semiepirical molecular orbital program. J. Comput.-Aided Mol. Des. 1990; 4: 1-105.
-
(1990)
J. Comput.-Aided Mol. Des
, vol.4
, pp. 1-105
-
-
Stewart, J.J.P.1
-
67
-
-
34548277415
-
-
Umetrics Inc., SIMCA-P 10.0, 2002; http://www.umetrics.com.
-
Umetrics Inc., SIMCA-P 10.0, 2002; http://www.umetrics.com.
-
-
-
-
68
-
-
0345019845
-
Genetic algorithms applied to feature selection in PLS regression: How and when to use them
-
Leardi R, González AL. Genetic algorithms applied to feature selection in PLS regression: how and when to use them. Chemom. Intell. Lab. Syst. 1998; 41: 195-207.
-
(1998)
Chemom. Intell. Lab. Syst
, vol.41
, pp. 195-207
-
-
Leardi, R.1
González, A.L.2
-
69
-
-
0003321068
-
A genetic algorithm for function optimization: A matlab implementation
-
Houck CR, Joines J, Kay M. A genetic algorithm for function optimization: a matlab implementation. ACM Trans. Math. Softw. 1996; 22: 1-14.
-
(1996)
ACM Trans. Math. Softw
, vol.22
, pp. 1-14
-
-
Houck, C.R.1
Joines, J.2
Kay, M.3
-
70
-
-
2942719559
-
-
Eigenvector Research Inc
-
Eigenvector Research Inc., PLS Toolbox 3.0, 2003; http://www.eigenvector.com.
-
(2003)
PLS Toolbox 3.0
-
-
-
71
-
-
34548279278
-
-
Math Works Inc., Matlab 6.1, 2001; http://www.mathworks.com.
-
Math Works Inc., Matlab 6.1, 2001; http://www.mathworks.com.
-
-
-
-
72
-
-
84900531145
-
Statistical validation of QSAR results
-
van de Waterbeemd H ed, Wiley-VCH: Weinheim
-
Wold S, Eriksson L. Statistical validation of QSAR results. In Chemometrics Methods in Molecular Design. van de Waterbeemd H (ed.). Wiley-VCH: Weinheim, 1995; 309-318.
-
(1995)
Chemometrics Methods in Molecular Design
, pp. 309-318
-
-
Wold, S.1
Eriksson, L.2
-
73
-
-
0023192524
-
Peptide quantitative structure-activity relationships, a multivariate approach
-
Hellberg S, Sjostrom M, Skagerberg B, Wold S. Peptide quantitative structure-activity relationships, a multivariate approach. J. Med. Chem. 1987; 30: 1126-1135.
-
(1987)
J. Med. Chem
, vol.30
, pp. 1126-1135
-
-
Hellberg, S.1
Sjostrom, M.2
Skagerberg, B.3
Wold, S.4
-
74
-
-
0032563585
-
Preprocessing peptide sequences for multivariate sequence-property analysis
-
Andersson PM, Sjöström M, Lundstedt T. Preprocessing peptide sequences for multivariate sequence-property analysis. Chemom. Intell. Lab. Syst. 1998; 42: 41-50.
-
(1998)
Chemom. Intell. Lab. Syst
, vol.42
, pp. 41-50
-
-
Andersson, P.M.1
Sjöström, M.2
Lundstedt, T.3
-
75
-
-
0035098820
-
Antibiotic activity of pentadecapeptides modelled from amino acid descriptors
-
Lejon T, Strøm MB, Svendsen JS. Antibiotic activity of pentadecapeptides modelled from amino acid descriptors. J. Pept. Sci. 2001; 7: 74-81.
-
(2001)
J. Pept. Sci
, vol.7
, pp. 74-81
-
-
Lejon, T.1
Strøm, M.B.2
Svendsen, J.S.3
-
76
-
-
14044258661
-
Modeling of anti-HSV activity of lactoferricin analogues using amino acid descriptors
-
Jenssen H, Gutteberg TJ, Lejon T. Modeling of anti-HSV activity of lactoferricin analogues using amino acid descriptors. J. Pept. Sci. 2005; 11: 97-103.
-
(2005)
J. Pept. Sci
, vol.11
, pp. 97-103
-
-
Jenssen, H.1
Gutteberg, T.J.2
Lejon, T.3
-
77
-
-
33750333538
-
Structural requirements of angiotensin I-converting enzyme inhibitory peptides: Quantitative structure-activity relationship modeling of peptides containing 4-10 amino acid residues
-
Wu J, Aluko RE, Nakai S. Structural requirements of angiotensin I-converting enzyme inhibitory peptides: quantitative structure-activity relationship modeling of peptides containing 4-10 amino acid residues. QSAR Comb. Sci. 2006; 25: 873-880.
-
(2006)
QSAR Comb. Sci
, vol.25
, pp. 873-880
-
-
Wu, J.1
Aluko, R.E.2
Nakai, S.3
-
78
-
-
0037119487
-
Kinetic and affinity predictions of a protein-protein interaction using multivariate experimental design
-
Genst ED, Areskoug D, Decanniere K, Muyldermans S, Andersson K. Kinetic and affinity predictions of a protein-protein interaction using multivariate experimental design. J. Biol. Chem. 2002; 277: 29897-29907.
-
(2002)
J. Biol. Chem
, vol.277
, pp. 29897-29907
-
-
Genst, E.D.1
Areskoug, D.2
Decanniere, K.3
Muyldermans, S.4
Andersson, K.5
-
79
-
-
28544451206
-
Analysis of peptide-protein binding using amino acid descriptors: Prediction and experimental verification for human histocompatibility complex HLA-A*0201
-
Guan P, Doytchinova IA, Walshe VA, Borrow P, Flower DR. Analysis of peptide-protein binding using amino acid descriptors: prediction and experimental verification for human histocompatibility complex HLA-A*0201. J. Med. Chem. 2005; 48: 7418-7425.
-
(2005)
J. Med. Chem
, vol.48
, pp. 7418-7425
-
-
Guan, P.1
Doytchinova, I.A.2
Walshe, V.A.3
Borrow, P.4
Flower, D.R.5
-
80
-
-
12344287241
-
Protein quadratic indices of the "macromolecular pseudograph's α-carbon atom adjacency matrix". 1. Prediction of are repressor alanine-mutant's stability
-
Ponce YM, Marrero RM, Castro EA, de Armas RR, Díaz HG, Zaldivar VR, Torrens F. Protein quadratic indices of the "macromolecular pseudograph's α-carbon atom adjacency matrix". 1. Prediction of are repressor alanine-mutant's stability. Molecules 2004; 9: 1124-1147.
-
(2004)
Molecules
, vol.9
, pp. 1124-1147
-
-
Ponce, Y.M.1
Marrero, R.M.2
Castro, E.A.3
de Armas, R.R.4
Díaz, H.G.5
Zaldivar, V.R.6
Torrens, F.7
-
81
-
-
0032012086
-
Rational combinatorial library design. 2. rational design of targeted combinatortal peptide libraries using chemical similarity probe and the inverse QSAR approaches
-
Cho SJ, Zheng W, Tropsha A. Rational combinatorial library design. 2. rational design of targeted combinatortal peptide libraries using chemical similarity probe and the inverse QSAR approaches. J. Chem. Inf. Comput. Sci. 1998; 33: 259-268.
-
(1998)
J. Chem. Inf. Comput. Sci
, vol.33
, pp. 259-268
-
-
Cho, S.J.1
Zheng, W.2
Tropsha, A.3
-
82
-
-
4544285154
-
Toward the quantitative prediction of T-Cell epitopes: QSAR studies on peptides having affinity with the class I MHC molecular HLA-A*0201
-
Lin Z, Wu Y, Zhu B, Ni B, Wang L. Toward the quantitative prediction of T-Cell epitopes: QSAR studies on peptides having affinity with the class I MHC molecular HLA-A*0201. J. Comput. Biol. 2004; 11: 683-694.
-
(2004)
J. Comput. Biol
, vol.11
, pp. 683-694
-
-
Lin, Z.1
Wu, Y.2
Zhu, B.3
Ni, B.4
Wang, L.5
-
83
-
-
17444377548
-
Stochastic-based descriptors studying biopolymers biological properties: Extended MARCH-INSIDE methodology describing antibacterial activity of lactoferricin derivatives
-
de Armas RR, Díaz HG, Molina R, Uriarte E. Stochastic-based descriptors studying biopolymers biological properties: extended MARCH-INSIDE methodology describing antibacterial activity of lactoferricin derivatives. Biopolymers 2005; 77: 247-256.
-
(2005)
Biopolymers
, vol.77
, pp. 247-256
-
-
de Armas, R.R.1
Díaz, H.G.2
Molina, R.3
Uriarte, E.4
-
84
-
-
0027360069
-
D-optimal designs in QSAR
-
Baroni M, Clement S, Cruciani G, Kettaneh-Wold S, Wold S. D-optimal designs in QSAR. Quant. Struct.-Act. Relat. 1993; 12: 225-231.
-
(1993)
Quant. Struct.-Act. Relat
, vol.12
, pp. 225-231
-
-
Baroni, M.1
Clement, S.2
Cruciani, G.3
Kettaneh-Wold, S.4
Wold, S.5
-
85
-
-
0028829466
-
D-optimal designs
-
de Aguiar PF, Bourguignon B, Khots MS, Massart DL, Phan-Than-Luu R. D-optimal designs. Chemom. Intell. Lab. Syst. 1995; 30: 199-210.
-
(1995)
Chemom. Intell. Lab. Syst
, vol.30
, pp. 199-210
-
-
de Aguiar, P.F.1
Bourguignon, B.2
Khots, M.S.3
Massart, D.L.4
Phan-Than-Luu, R.5
-
86
-
-
8844258885
-
Caseins as source of bioactive peptides
-
Silva SS, Malcata FX. Caseins as source of bioactive peptides. Int. Dairy J. 2005; 15: 1-15.
-
(2005)
Int. Dairy J
, vol.15
, pp. 1-15
-
-
Silva, S.S.1
Malcata, F.X.2
-
87
-
-
33846199139
-
Modeling relationship between angiotensin-(I)-converting enzyme inhibition and the bitter taste of peptides
-
Pripp AH, Ardõ Y. Modeling relationship between angiotensin-(I)-converting enzyme inhibition and the bitter taste of peptides. Food Chemistry 2007; 102: 880-888.
-
(2007)
Food Chemistry
, vol.102
, pp. 880-888
-
-
Pripp, A.H.1
Ardõ, Y.2
-
88
-
-
0019332139
-
Binding of peptide substrates and inhibitors of angiotensin-coverting enzyme
-
Cheung HS, Wang FL, Ondetti MA, Sabo EF, Cushman DW. Binding of peptide substrates and inhibitors of angiotensin-coverting enzyme. J. Biol. Chem. 1980; 255: 401-407.
-
(1980)
J. Biol. Chem
, vol.255
, pp. 401-407
-
-
Cheung, H.S.1
Wang, F.L.2
Ondetti, M.A.3
Sabo, E.F.4
Cushman, D.W.5
|