-
1
-
-
33751553380
-
New QSAR techniques eyed for environmental assessments
-
Quoted in: Borman, S. New QSAR Techniques Eyed for Environmental Assessments. Chem. Eng. News 1990, 68, 20-23.
-
(1990)
Chem. Eng. News
, vol.68
, pp. 20-23
-
-
Borman, S.1
-
2
-
-
0002801544
-
The effect of structures upon the reactions of organic compounds. Benzene derivatives
-
Hammett, L.P. The Effect of Structures upon the Reactions of Organic Compounds. Benzene Derivatives. J. Am. Chem. Soc. 1937, 59, 96-103.
-
(1937)
J. Am. Chem. Soc.
, vol.59
, pp. 96-103
-
-
Hammett, L.P.1
-
3
-
-
0000070532
-
Quantitative Structure-Property Relationships (QSPR)
-
Schleyer, P.v.R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K.
-
Jurs, P.C. Quantitative Structure-Property Relationships (QSPR). In Encyclopedia of Computational Chemistry; Schleyer, P.v.R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K., 1998; Vol. 4, pp 2320-2330.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.4
, pp. 2320-2330
-
-
Jurs, P.C.1
-
5
-
-
0000070533
-
Quantitative structure-activity relationships in drug design
-
Schleyer, P.v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K.
-
Kubinyi, H. Quantitative Structure-Activity Relationships in Drug Design. In Encyclopedia of Computational Chemistry; Schleyer, P.v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III; Schreiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K, 1998; Vol. 4, pp 2309-2319.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.4
, pp. 2309-2319
-
-
Kubinyi, H.1
-
6
-
-
84987067987
-
How similar is a molecule to another? An electron density measure of similarity between two molecular structures
-
Carbó, R.; Arnau, J.; Leyda, L. How similar is a molecule to another? An electron density measure of similarity between two molecular structures. Int. J. Quantum Chem. 1980, 17, 1185-1189.
-
(1980)
Int. J. Quantum Chem.
, vol.17
, pp. 1185-1189
-
-
Carbó, R.1
Arnau, J.2
Leyda, L.3
-
7
-
-
0345731818
-
A general survey of molecular quantum similarity
-
Carbó-Dorca, R.; Besalú, E. A general survey of molecular quantum similarity. THEOCHEM 1998, 451, 11-23.
-
(1998)
THEOCHEM
, vol.451
, pp. 11-23
-
-
Carbó-Dorca, R.1
Besalú, E.2
-
8
-
-
0002921209
-
Quantum similarity
-
Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT
-
Carbó-Dorca, R.; Amat, L.; Besalú, E.; Lobato, M. Quantum Similarity. In Advances in Molecular Similarity; Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT, 1998; Vol. 2, pp 1-42.
-
(1998)
Advances in Molecular Similarity
, vol.2
, pp. 1-42
-
-
Carbó-Dorca, R.1
Amat, L.2
Besalú, E.3
Lobato, M.4
-
9
-
-
0002921209
-
Fuzzy sets and Boolean tagged sets; Vector semispaces and convex sets. Quantum similarity measures and ASA density functions: Diagonal vector spaces and quantum chemistry
-
Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT
-
Carbó-Dorca, R. Fuzzy sets and Boolean tagged sets; vector semispaces and convex sets; quantum similarity measures and ASA density functions; diagonal vector spaces and quantum chemistry. In Advances in molecular similarity; Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT, 1998; Vol. 2, pp 43-72.
-
(1998)
Advances in molecular similarity
, vol.2
, pp. 43-72
-
-
Carbó-Dorca, R.1
-
10
-
-
0002375313
-
Foundations and recent developments on molecular quantum similarity
-
Besalú, E.; Carbó, R.; Mestres, J.; Solà, M. Foundations and recent developments on molecular quantum similarity. Top. Curr. Chem. 1995, 173, 31-62.
-
(1995)
Top. Curr. Chem.
, vol.173
, pp. 31-62
-
-
Besalú, E.1
Carbó, R.2
Mestres, J.3
Solà, M.4
-
11
-
-
0002657574
-
Theoretical foundations of quantum molecular similarity
-
Carbo, R., Ed.; Kluwer: Amsterdam
-
Carbó, R.; Besalú, E. Theoretical foundations of quantum molecular similarity. In Molecular similarity and reactivity: from quantum chemical to phenomenological approaches; Carbo, R., Ed.; Kluwer: Amsterdam, 1995; pp 3-30.
-
(1995)
Molecular similarity and reactivity: From quantum chemical to phenomenological approaches
, pp. 3-30
-
-
Carbó, R.1
Besalú, E.2
-
12
-
-
0002921207
-
Quantum molecular similarity measures: Concepts, definitions and applications to quantitative structure-properties relationships
-
Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT
-
Carbó-Dorca R.; Besalú, E.; Amat, L.; Fradera, X. Quantum molecular similarity measures: concepts, definitions and applications to quantitative structure-properties relationships. In Advances in molecular similarity; Carbó-Dorca, R., Mezey, P.G., Eds.; JAI Press: Greenwich, CT, 1996; Vol. 1, pp 1-42.
-
(1996)
Advances in molecular similarity
, vol.1
, pp. 1-42
-
-
Carbó-Dorca, R.1
Besalú, E.2
Amat, L.3
Fradera, X.4
-
13
-
-
21844491809
-
Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships
-
Carbó, R.; Besalú, E.; Amat, L.; Fradera, X. Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships. J. Math. Chem. 1995, 18, 237-246.
-
(1995)
J. Math. Chem.
, vol.18
, pp. 237-246
-
-
Carbó, R.1
Besalú, E.2
Amat, L.3
Fradera, X.4
-
14
-
-
0031002346
-
Application of molecular quantum similarity to QSAR
-
Fradera, X.; Amat, L.; Besalú, E.; Carbó-Dorca, R. Application of molecular quantum similarity to QSAR. Quant. Struct.-Act. Relat. 1997, 16, 25-32.
-
(1997)
Quant. Struct.-Act. Relat.
, vol.16
, pp. 25-32
-
-
Fradera, X.1
Amat, L.2
Besalú, E.3
Carbó-Dorca, R.4
-
15
-
-
0031466293
-
Structure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices
-
Lobato, M.; Amat, L.; Carbó-Dorca, R. Structure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices. Quant. Struct.-Act. Relat. 1997, 16, 465-472.
-
(1997)
Quant. Struct.-Act. Relat.
, vol.16
, pp. 465-472
-
-
Lobato, M.1
Amat, L.2
Carbó-Dorca, R.3
-
16
-
-
0032111149
-
Molecular quantum similarity measures tuned 3D QSAR: An antitumoral family validation study
-
Amat, L.; Robert, D.; Besalú, E.; Carbó-Dorca, R. Molecular quantum similarity measures tuned 3D QSAR: an antitumoral family validation study. J. Chem. Inf. Comput. Sci. 1998, 38, 624-631.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 624-631
-
-
Amat, L.1
Robert, D.2
Besalú, E.3
Carbó-Dorca, R.4
-
17
-
-
0033093671
-
Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures. Prediction of the corticosteroid-binding globulin binding affinity for a steroid family
-
Robert, D.; Amat, L.; Carbó-Dorca, R. Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures. Prediction of the corticosteroid-binding globulin binding affinity for a steroid family. J. Chem. Inf. Comput. Sci. 1999, 39, 333-344.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 333-344
-
-
Robert, D.1
Amat, L.2
Carbó-Dorca, R.3
-
18
-
-
0032721812
-
Facet diagrams for quantum similarity data
-
Robert, D.; Gironés, X.; Carbó-Dorca, R. Facet diagrams for quantum similarity data. J. Comput.-Aided Mol. Des. 1999, 13, 597-610.
-
(1999)
J. Comput.-Aided Mol. Des.
, vol.13
, pp. 597-610
-
-
Robert, D.1
Gironés, X.2
Carbó-Dorca, R.3
-
19
-
-
0034092393
-
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
-
Gironés, X.; Amat, L.; Robert, D.; Carbó-Dorca, R. Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies. J. Comput.-Aided Mol. Des. 2000, 14, 477-485.
-
(2000)
J. Comput.-Aided Mol. Des.
, vol.14
, pp. 477-485
-
-
Gironés, X.1
Amat, L.2
Robert, D.3
Carbó-Dorca, R.4
-
20
-
-
0000059042
-
Aromatic compounds aquatic toxicity QSAR using quantum similarity measures
-
Robert, D.; Carbó-Dorca, R., Aromatic compounds aquatic toxicity QSAR using quantum similarity measures. SAR QSAR Environ. Res. 1999, 10, 401-422.
-
(1999)
SAR QSAR Environ. Res.
, vol.10
, pp. 401-422
-
-
Robert, D.1
Carbó-Dorca, R.2
-
21
-
-
0033250154
-
Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships
-
Gironés, X.; Amat, L.; Carbó-Dorca, R. Using molecular quantum similarity measures as descriptors in quantitative structure-toxicity relationships. SAR QSAR Environ. Res. 1999, 10, 545-556.
-
(1999)
SAR QSAR Environ. Res.
, vol.10
, pp. 545-556
-
-
Gironés, X.1
Amat, L.2
Carbó-Dorca, R.3
-
22
-
-
0002994114
-
Molecular similarity
-
Kubinyi, H., Ed.; ESCOM Science Publishers BV.: Leiden, The Netherlands
-
Dean, P.M. Molecular Similarity. In 3D QSAR in Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM Science Publishers BV.: Leiden, The Netherlands, 1993; pp 150-172.
-
(1993)
3D QSAR in Drug Design: Theory, Methods and Applications
, pp. 150-172
-
-
Dean, P.M.1
-
23
-
-
0000724957
-
Molecular similarity and dissimilarity
-
Pullman, A., Jortner, J., Pullman, B., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands
-
Richards, W.G., Molecular Similarity and Dissimilarity. In Modeling of Biomolecular Structures and Mechanisms; Pullman, A., Jortner, J., Pullman, B., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1995; pp 365-369.
-
(1995)
Modeling of Biomolecular Structures and Mechanisms
, pp. 365-369
-
-
Richards, W.G.1
-
24
-
-
0000235946
-
TGSA: A molecular superposition program based on Topo-Geometrical Considerations
-
Gironés, X.; Robert, D.; Carbó-Dorca, R. TGSA: a molecular superposition program based on Topo-Geometrical Considerations. J. Comput. Chem. 2001, 22, 255-263.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 255-263
-
-
Gironés, X.1
Robert, D.2
Carbó-Dorca, R.3
-
25
-
-
0343877255
-
Stochastic transformation of quantum similarity matrixes and their use in Quantum QSAR (QQSAR) models
-
Carbó-Dorca, R. Stochastic Transformation of Quantum Similarity Matrixes and Their Use in Quantum QSAR (QQSAR) Models. Int. J. Quantum. Chem. 2000, 79, 163-177.
-
(2000)
Int. J. Quantum. Chem.
, vol.79
, pp. 163-177
-
-
Carbó-Dorca, R.1
-
26
-
-
0029404423
-
Atomic shell approximation: Electron density fitting algorithm restricting coefficients to positive values
-
Constants, P.; Carbó, R. Atomic shell approximation: electron density fitting algorithm restricting coefficients to positive values. J. Chem. Inf Comput. Sci. 1995, 35, 1046-1053.
-
(1995)
J. Chem. Inf Comput. Sci.
, vol.35
, pp. 1046-1053
-
-
Constants, P.1
Carbó, R.2
-
27
-
-
0000083483
-
Quantum similarity measures under atomic shell approximation: First-order density fitting using elementary Jacobi rotations
-
Amat, L.; Carbó-Dorca, R. Quantum similarity measures under atomic shell approximation: first-order density fitting using elementary Jacobi rotations. J. Comput. Chem. 1997, 18, 2023-2039.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 2023-2039
-
-
Amat, L.1
Carbó-Dorca, R.2
-
28
-
-
0001603228
-
Fitted electronic density functions from H to Rn for use in quantum similarity measures: Cis-diamminedichloro-platinum(II) complex as an application example
-
Amat, L.; Carbó-Dorca, R. Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloro-platinum(II) complex as an application example. J. Comput. Chem. 1999, 20, 911-920.
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 911-920
-
-
Amat, L.1
Carbó-Dorca, R.2
-
29
-
-
0004314829
-
-
Semichem: Shawnee, KS
-
AMPAC 6.55; Semichem: Shawnee, KS; 1999.
-
(1999)
AMPAC 6.55
-
-
-
30
-
-
0842341771
-
AMI: A new general purpose quantum chemical molecular model
-
Dewar, M.J.S.; Zoebisch, E.G.; Healy, E.F.; Stewart, J.J.P. AMI: A New General Purpose Quantum Chemical Molecular Model. J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
33
-
-
0002309097
-
PLS-partial least-squares projections to latent structures
-
Kubinyi, H., Ed.; ESCOM Science: Leiden, The Netherlands
-
Wold, S.; Johansson, E.; Cocchi, M. PLS-Partial Least-Squares Projections to Latent Structures. In 3D QSAR in Drug Desing, Theory, Methods and Applications; Kubinyi, H., Ed.; ESCOM Science: Leiden, The Netherlands, 1993; pp 523-550.
-
(1993)
3D QSAR in Drug Desing, Theory, Methods and Applications
, pp. 523-550
-
-
Wold, S.1
Johansson, E.2
Cocchi, M.3
-
34
-
-
0000295654
-
PLS for multivariate linear modelling
-
van de Waterbeemd, H., Ed.; VCH: Weinheim, Germany
-
Wold, S. PLS for multivariate linear modelling. In Methods and Principles in Medicinal Chemistry. Vol. 2: Chemometric Methods in Molecular Design; van de Waterbeemd, H., Ed.; VCH: Weinheim, Germany, 1995; pp 195-218.
-
(1995)
Methods and Principles in Medicinal Chemistry. Vol. 2: Chemometric Methods in Molecular Design
, pp. 195-218
-
-
Wold, S.1
-
35
-
-
0023751431
-
Comparative Molecular Field Analysis (CoMFA). 1 - Effect on shape on binding of steroids to carrier proteins
-
Cramer, R.D., III; Patterson, D.E.; Bunce, J.D. Comparative Molecular Field Analysis (CoMFA). 1. Effect on 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. III1
Patterson, D.E.2
Bunce, J.D.3
-
36
-
-
0003122173
-
Partial least squares Projections to Latent Structures (PLS) in Chemistry
-
Schleyer, P v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III., Screiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K.
-
Wold, S.; Sjöström, M.; Eriksson, L. Partial Least Squares Projections to Latent Structures (PLS) in Chemistry. In Encyclopedia of Computational Chemistry; Schleyer, P v. R., Allinger, N.L., Clark, T., Gasteiger, J., Kollman, P.A., Schaefer, H.F., III., Screiner, P.R., Eds.; John Wiley and Sons Ltd.: Chichester, U.K., 1994; Vol. 4, pp 2006-2021.
-
(1994)
Encyclopedia of Computational Chemistry
, vol.4
, pp. 2006-2021
-
-
Wold, S.1
Sjöström, M.2
Eriksson, L.3
-
37
-
-
11144325691
-
Partial least-squares regression: A turorial
-
Geladi, P.; Kowalski, B.R. Partial Least-Squares Regression: A Turorial. Anal. Chim. Acta 1986, 185, 1-17.
-
(1986)
Anal. Chim. Acta
, vol.185
, pp. 1-17
-
-
Geladi, P.1
Kowalski, B.R.2
-
39
-
-
84951601886
-
Cross-validatory estimation of a number of components in factor and principal component models
-
Wold, S. Cross-validatory estimation of a number of components in factor and principal component models. Technometrics 1978, 20, 397-405.
-
(1978)
Technometrics
, vol.20
, pp. 397-405
-
-
Wold, S.1
-
40
-
-
0041037845
-
On topological indices, boiling points, and cycloalkanes
-
Rücker, G.; Rücker, C. On Topological Indices, Boiling Points, and Cycloalkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 788-802.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 788-802
-
-
Rücker, G.1
Rücker, C.2
-
41
-
-
0040888006
-
A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors
-
Lucic, B.; Trinajstic, N.; Sild, S.; Karelson, M.; Katritzky, A.R.A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors. J. Chem. Inf. Comput. Sci. 1999, 39, 610-621.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 610-621
-
-
Lucic, B.1
Trinajstic, N.2
Sild, S.3
Karelson, M.4
Katritzky, A.R.5
-
42
-
-
0000580290
-
Comparison of weighting schemes for molecular graph descriptors: Application in quantitative structure-retention relationship models for alkyl-phenols in gas-liquid chromatography
-
Ivanciuc, O.; Ivanciuc, T.; Cahrol-Bass, D.; Balaban, A.T. Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure-Retention Relationship Models for Alkyl-phenols in Gas-Liquid Chromatography. J. Chem. Inf. Comput. Sci. 2000, 40, 732-743.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 732-743
-
-
Ivanciuc, O.1
Ivanciuc, T.2
Cahrol-Bass, D.3
Balaban, A.T.4
-
43
-
-
0001932427
-
Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship
-
Katritzky, A.R.; Lobanov, V.S.; Karelson, M. Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. J. Chem. Inf. Comput. Sci. 1998, 38, 28-41.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 28-41
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
44
-
-
0032581634
-
Quantitative structure-property relationship study of normal boiling points for halogen-/oxygen-/sulphur-containing organic compounds using the CODESSA program
-
Ivanciuc, T.; Balaban, A.T. Quantitative Structure-Property Relationship Study of Normal Boiling Points for Halogen-/Oxygen-/Sulphur-Containing Organic Compounds Using the CODESSA Program. Tetrahedron 1998, 54, 9129-9142.
-
(1998)
Tetrahedron
, vol.54
, pp. 9129-9142
-
-
Ivanciuc, T.1
Balaban, A.T.2
-
45
-
-
0000734338
-
Prediction of gas chromatographic retention times and response factors using a general quantitative structure-property relationship treatment
-
Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M. Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Quantitative Structure-Property Relationship Treatment. Anal. Chem. 1994, 66, 1799-1807.
-
(1994)
Anal. Chem.
, vol.66
, pp. 1799-1807
-
-
Katritzky, A.R.1
Ignatchenko, E.S.2
Barcock, R.A.3
Lobanov, V.S.4
Karelson, M.5
-
46
-
-
0025356522
-
Structure-retention correlations of isomeric alkylphenols in gas-liquid chromatography
-
Buryan, P.; Nabivach, V.M., Dimitrikov, V.P. Structure-Retention Correlations of Isomeric Alkylphenols in Gas-Liquid Chromatography, J. Chromatogr. 1990, 509, 3-14.
-
(1990)
J. Chromatogr.
, vol.509
, pp. 3-14
-
-
Buryan, P.1
Nabivach, V.M.2
Dimitrikov, V.P.3
-
47
-
-
0023965741
-
SMILES, a chemical language and information system. 1 - Introduction to methodology and encoding rules
-
Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J. Chem. Inf. Comput. Sci. 1988, 28, 31-36.
-
(1988)
J. Chem. Inf. Comput. Sci.
, vol.28
, pp. 31-36
-
-
Weininger, D.1
-
48
-
-
0011464278
-
-
SMILES stands for simplified molecular input line entry system. More information can be found at the following
-
SMILES stands for simplified molecular input line entry system. More information can be found at the following: http://esc.syrres.com/interkow/docsmile.html.
-
-
-
|