-
1
-
-
37049131942
-
Analysis of structural characteristics large computer-based file. Part II. Atom-centred fragments
-
Adamson, G. W., Lynch, M. F., & Town, W. G. (1971). Analysis of Structural Characteristics Large Computer-based File. Part II. Atom-Centred Fragments. Journal of the Chemical Society, (C), 3702-3706.
-
(1971)
Journal of the Chemical Society
, Issue.C
, pp. 3702-3706
-
-
Adamson, G.W.1
Lynch, M.F.2
Town, W.G.3
-
2
-
-
0016355478
-
A new look at the statistical model identification
-
doi:10.1109/TAC.1974.1100705
-
Akaike, H. (1974). A New Look at the Statistical Model Identification. IEEE Transactions on Automatic Control, AC-19, 716-723. doi:10.1109/TAC.1974.1100705
-
(1974)
IEEE Transactions on Automatic Control
, vol.AC-19
, pp. 716-723
-
-
Akaike, H.1
-
3
-
-
0002484325
-
Topological indices for structure-activity correlations
-
In M.Charton & I. Motoc (Eds.), Berlin, Germany: Springer-Verlag
-
Balaban, A. T., Motoc, I., Bonchev, D., & Mekenyan, O. (1983). Topological Indices for Structure-Activity Correlations. In M.Charton & I. Motoc (Eds.), Steric Effects in Drug Design (Topics in Current Chemistry, Vol. 114) (pp. 21-55). Berlin, Germany: Springer-Verlag.
-
(1983)
Steric Effects in Drug Design (Topics in Current Chemistry, Vol. 114)
, pp. 21-55
-
-
Balaban, A.T.1
Motoc, I.2
Bonchev, D.3
Mekenyan, O.4
-
4
-
-
0000113278
-
Use of topostructural, topochemical, and geometric parameters in the prediction of vapor pressure: A hierarchical QSAR approach
-
doi:10.1021/ci960176d
-
Basak, S. C., Gute, B. D., & Grunwald, G. D. (1997). Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach. Journal of Chemical Information and Computer Sciences, 37, 651-655. doi:10.1021/ci960176d
-
(1997)
Journal of Chemical Information and Computer Sciences
, vol.37
, pp. 651-655
-
-
Basak, S.C.1
Gute, B.D.2
Grunwald, G.D.3
-
5
-
-
45949126191
-
Topological indices: Their nature, mutual relatedness, and applications
-
In X.J.R.Avula, G. Leitmann, C. D. Jr. Mote, & E. Y. Rodin (Eds.), Oxford, UK: Pergamon Press
-
Basak, S. C., Magnuson, V. R., & Veith, G. D. (1987). Topological Indices: Their Nature, Mutual Relatedness, and Applications. In X.J.R.Avula, G. Leitmann, C. D. Jr. Mote, & E. Y. Rodin (Eds.), Mathematical Modelling in Science and Technology (pp. 300-305). Oxford, UK: Pergamon Press.
-
(1987)
Mathematical Modelling in Science and Technology
, pp. 300-305
-
-
Basak, S.C.1
Magnuson, V.R.2
Veith, G.D.3
-
6
-
-
0036025430
-
An alignment-independent versatile structure descriptor for QSAR and qspr based on the distribution of molecular features
-
doi:10.1021/ci990070t
-
Baumann, K. (2002). An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features. Journal of Chemical Information and Computer Sciences, 42, 26-35. doi:10.1021/ci990070t
-
(2002)
Journal of Chemical Information and Computer Sciences
, vol.42
, pp. 26-35
-
-
Baumann, K.1
-
7
-
-
0036062152
-
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part i. Search algorithm, theory and simulations
-
doi:10.1002/cem.730
-
Baumann, K., Albert, H., & von Korff, M. (2002). A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations. Journal of Chemometrics, 16, 339-350. doi:10.1002/cem.730
-
(2002)
Journal of Chemometrics
, vol.16
, pp. 339-350
-
-
Baumann, K.1
Albert, H.2
von Korff, M.3
-
8
-
-
0343071989
-
Information theory, distance matrix, and molecular branching
-
doi:10.1063/1.434593
-
Bonchev, D., & Trinajstic, N. (1977). Information Theory, Distance Matrix, and Molecular Branching. The Journal of Chemical Physics, 67, 4517-4533. doi:10.1063/1.434593
-
(1977)
The Journal of Chemical Physics
, vol.67
, pp. 4517-4533
-
-
Bonchev, D.1
Trinajstic, N.2
-
9
-
-
0001939397
-
Autocorrelation of properties distributed on molecular graphs
-
In Karcher, W., & Devillers, J. (Eds.), Dordrecht, The Netherlands: Kluwer
-
Broto, P., & Devillers, J. (1990). Autocorrelation of Properties Distributed on Molecular Graphs. In Karcher, W., & Devillers, J. (Eds.), Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology (pp. 105-127). Dordrecht, The Netherlands: Kluwer.
-
(1990)
Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology
, pp. 105-127
-
-
Broto, P.1
Devillers, J.2
-
10
-
-
0021363878
-
Molecular structures: Perception, autocorrelation descriptor and sar studies. Autocorrelation descriptor
-
Broto, P., Moreau, G., & Vandycke, C. (1984a). Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies. Autocorrelation Descriptor. European Journal of Medicinal Chemistry, 19, 66-70.
-
(1984)
European Journal of Medicinal Chemistry
, vol.19
, pp. 66-70
-
-
Broto, P.1
Moreau, G.2
Vandycke, C.3
-
11
-
-
0021349813
-
Molecular structures: Perception, autocorrelation descriptor and sar studies. Use of the autocorrelation descriptors in the QSAR study of two non-narcotic analgesic series
-
Broto, P., Moreau, G., & Vandycke, C. (1984b). Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies. Use of the Autocorrelation Descriptors in the QSAR Study of Two Non-Narcotic Analgesic Series. European Journal of Medicinal Chemistry, 19, 79-84.
-
(1984)
European Journal of Medicinal Chemistry
, vol.19
, pp. 79-84
-
-
Broto, P.1
Moreau, G.2
Vandycke, C.3
-
12
-
-
0000242652
-
Chemoinformatics: What is it and how does it impact drug discovery
-
doi:10.1016/S0065-7743(08)61100-8
-
Brown, F. K. (1998). Chemoinformatics: what is it and how does it impact drug discovery. Annual Reports in Medicinal Chemistry, 33, 375-384. doi:10.1016/S0065-7743(08)61100-8
-
(1998)
Annual Reports in Medicinal Chemistry
, vol.33
, pp. 375-384
-
-
Brown, F.K.1
-
13
-
-
33845379303
-
Atom pairs as molecular features in structure-activity studies: Definition and applications
-
doi:10.1021/ci00046a002
-
Carhart, R. E., Smith, D. H., & Venkataraghavan, R. (1985). Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. Journal of Chemical Information and Computer Sciences, 25, 64-73. doi:10.1021/ci00046a002
-
(1985)
Journal of Chemical Information and Computer Sciences
, vol.25
, pp. 64-73
-
-
Carhart, R.E.1
Smith, D.H.2
Venkataraghavan, R.3
-
14
-
-
0000105237
-
Elimination of uniformative variables for multivariate calibration
-
doi:10.1021/ac960321m
-
Centner, V., Massart, D. L., de Noord, O. E., De Jong, S., Vandeginste, B. G. M., & Sterna, C. (1996). Elimination of Uniformative Variables for Multivariate Calibration. Analytical Chemistry, 68, 3851-3858. doi:10.1021/ac960321m
-
(1996)
Analytical Chemistry
, vol.68
, pp. 3851-3858
-
-
Centner, V.1
Massart, D.L.2
de Noord, O.E.3
de Jong, S.4
Vandeginste, B.G.M.5
Sterna, C.6
-
16
-
-
0001891835
-
Autocorrelation as a tool for a congruent description of molecules in 3D QSAR studies
-
Clementi, S., Cruciani, G., Riganelli, D., Valigi, R., Costantino, G., & Baroni, M. (1993). Autocorrelation as a Tool for a Congruent Description of Molecules in 3D QSAR Studies. Pharmaceutical and Pharmacological Letters, 3, 5-8.
-
(1993)
Pharmaceutical and Pharmacological Letters
, vol.3
, pp. 5-8
-
-
Clementi, S.1
Cruciani, G.2
Riganelli, D.3
Valigi, R.4
Costantino, G.5
Baroni, M.6
-
17
-
-
0024998781
-
Versatile topological structure descriptor for quantitative structure/property studies
-
doi:10.1016/S0003-2670(00)82065-6
-
Clerc, J. T., & Terkovics, A. L. (1990). Versatile Topological Structure Descriptor for Quantitative Structure/Property Studies. Analytica Chimica Acta, 235, 93-102. doi:10.1016/S0003-2670(00)82065-6
-
(1990)
Analytica Chimica Acta
, vol.235
, pp. 93-102
-
-
Clerc, J.T.1
Terkovics, A.L.2
-
18
-
-
0036589086
-
Structure/response correlations and similarity/ diversity analysis by getaway descriptors. Part 1. Theory of the novel 3D molecular descriptors
-
doi:10.1021/ci015504a
-
Consonni, V., Todeschini, R., & Pavan, M. (2002). Structure/Response Correlations and Similarity/ Diversity Analysis by GETAWAY Descriptors. Part 1. Theory of the Novel 3D Molecular Descriptors. Journal of Chemical Information and Computer Sciences, 42, 682-692. doi:10.1021/ci015504a
-
(2002)
Journal of Chemical Information and Computer Sciences
, vol.42
, pp. 682-692
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
-
19
-
-
84987100711
-
Crossvalidation, bootstrapping and partial least squares compared with multiple regression in conventional QSAR studies
-
doi:10.1002/qsar.19880070105
-
Cramer, R. D. III, Bunce, J. D., Patterson, D. E., & Frank, I. E. (1988). Crossvalidation, Bootstrapping and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies. Quantitative Structure-Activity Relationships, 7, 18-25. doi:10.1002/qsar.19880070105
-
(1988)
Quantitative Structure-Activity Relationships
, vol.7
, pp. 18-25
-
-
Cramer, R.D.I.1
Bunce, J.D.2
Patterson, D.E.3
Frank, I.E.4
-
20
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
-
doi:10.1021/ja00226a005
-
Cramer, R. D. III, Patterson, D. E., & Bunce, J. D. (1988). Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins. Journal of the American Chemical Society, 110, 5959-5967. doi:10.1021/ja00226a005
-
(1988)
Journal of the American Chemical Society
, vol.110
, pp. 5959-5967
-
-
Cramer, R.D.I.1
Patterson, D.E.2
Bunce, J.D.3
-
21
-
-
33845783864
-
Analysis of structural characteristics of chemical compounds in a large computer-based file. Part 1. Non-cyclic fragments
-
Crowe, J. E., Lynch, M. F., & Town, W. G. (1970). Analysis of Structural Characteristics of Chemical Compounds in a Large Computer-based File. Part 1. Non-cyclic Fragments. Journal of the Chemical Society, (C), 990-997.
-
(1970)
Journal of the Chemical Society
, Issue.C
, pp. 990-997
-
-
Crowe, J.E.1
Lynch, M.F.2
Town, W.G.3
-
23
-
-
84958472483
-
On the connection between chemical constitution and physiological action. Part 1. On the physiological action of salts of the ammonium bases, derived from strychnia, brucia, thebia, codeia, morphia and nicotia
-
Crum-Brown, A., & Fraser, T. R. (1868). On the connection between chemical constitution and physiological action. Part 1. On the physiological action of salts of the ammonium bases, derived from strychnia, brucia, thebia, codeia, morphia and nicotia. Transactions of the Royal Society of Edinburgh, 25, 151-203.
-
(1868)
Transactions of the Royal Society of Edinburgh
, vol.25
, pp. 151-203
-
-
Crum-Brown, A.1
Fraser, T.R.2
-
24
-
-
0004276018
-
-
(Ed.), Washington, DC: Taylor & Francis
-
Devillers, J. (Ed.). (1998). Comparative QSAR. Washington, DC: Taylor & Francis.
-
(1998)
Comparative QSAR
-
-
Devillers, J.1
-
26
-
-
84900212546
-
-
DRAGON 5.5, Milano, Italy: Talete s.r.l
-
DRAGON 5.5 (2007). Milano, Italy: Talete s.r.l.
-
(2007)
-
-
-
27
-
-
33244462202
-
Scalable partitioning and exploration of chemical spaces using geometric hashing
-
doi:10.1021/ci050403o
-
Dutta, D., Guha, R., Jurs, P. C., & Chen, T. (2006). Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing. Journal of Chemical Information and Modeling, 46, 321-333. doi:10.1021/ci050403o
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, pp. 321-333
-
-
Dutta, D.1
Guha, R.2
Jurs, P.C.3
Chen, T.4
-
28
-
-
33746883889
-
Mapping algorithms for molecular similarity analysis and ligand-based virtual screening: Design of dynamad and comparison with mad and dmc
-
doi:10.1021/ci060083o
-
Eckert, H., Vogt, I., & Bajorath, J. (2006). Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC. Journal of Chemical Information and Modeling, 46, 1623-1634. doi:10.1021/ci060083o
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, pp. 1623-1634
-
-
Eckert, H.1
Vogt, I.2
Bajorath, J.3
-
30
-
-
84923818429
-
Better bootstrap confidence intervals
-
doi:10.2307/2289144
-
Efron, B. (1987). Better Bootstrap Confidence Intervals. Journal of the American Statistical Association, 82, 171-200. doi:10.2307/2289144
-
(1987)
Journal of the American Statistical Association
, vol.82
, pp. 171-200
-
-
Efron, B.1
-
31
-
-
0001878035
-
Multiple regression analysis
-
In Ralston, A., & Wilf, H. S. (Eds.), New York: Wiley
-
Efroymson, M. A. (1960). Multiple Regression Analysis. In Ralston, A., & Wilf, H. S. (Eds.), Mathematical Methods for Digital Computers. New York: Wiley.
-
(1960)
Mathematical Methods for Digital Computers
-
-
Efroymson, M.A.1
-
32
-
-
0000645097
-
Generalization of topological indices
-
doi:10.1016/S0009-2614(01)00127-0
-
Estrada, E. (2001). Generalization of topological indices. Chemical Physics Letters, 336, 248-252. doi:10.1016/S0009-2614(01)00127-0
-
(2001)
Chemical Physics Letters
, vol.336
, pp. 248-252
-
-
Estrada, E.1
-
33
-
-
34250895663
-
Generalized topological indices. Modeling gas-phase rate coefficients of atmospheric relevance
-
doi:10.1021/ci600448b
-
Estrada, E., & Matamala, A. R. (2007). Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. Journal of Chemical Information and Modeling, 47, 794-804. doi:10.1021/ci600448b
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, pp. 794-804
-
-
Estrada, E.1
Matamala, A.R.2
-
34
-
-
1542712834
-
Comparison of correlation vector methods for ligand-based similarity searching
-
doi:10.1023/B:JCAM.0000017375.61558.ad
-
Fechner, U., Franke, L., Renner, S., Schneider, P., & Schneider, G. (2003). Comparison of correlation vector methods for ligand-based similarity searching. Journal of Computer-Aided Molecular Design, 17, 687-698. doi:10.1023/B:JCAM.0000017375.61558.ad
-
(2003)
Journal of Computer-Aided Molecular Design
, vol.17
, pp. 687-698
-
-
Fechner, U.1
Franke, L.2
Renner, S.3
Schneider, P.4
Schneider, G.5
-
35
-
-
33947485697
-
A mathematical contribution to structure-activity studies
-
doi:10.1021/jm00334a001
-
Free, S. M., & Wilson, J. W. (1964). A Mathematical Contribution to Structure-Activity Studies. Journal of Medicinal Chemistry, 7, 395-399. doi:10.1021/jm00334a001
-
(1964)
Journal of Medicinal Chemistry
, vol.7
, pp. 395-399
-
-
Free, S.M.1
Wilson, J.W.2
-
37
-
-
33749000228
-
A new substituent constant, p, derived from partition coefficients
-
doi:10.1021/ja01077a028
-
Fujita, T., Iwasa, J., & Hansch, C. (1964). A New Substituent Constant, p, Derived from Partition Coefficients. Journal of the American Chemical Society, 86, 5175-5180. doi:10.1021/ja01077a028
-
(1964)
Journal of the American Chemical Society
, vol.86
, pp. 5175-5180
-
-
Fujita, T.1
Iwasa, J.2
Hansch, C.3
-
39
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
-
doi:10.1016/0040-4020(80)80168-2
-
Gasteiger, J., & Marsili, M. (1980). Iterative Partial Equalization of Orbital Electronegativity: A Rapid Access to Atomic Charges. Tetrahedron, 36, 3219-3228. doi:10.1016/0040-4020(80)80168-2
-
(1980)
Tetrahedron
, vol.36
, pp. 3219-3228
-
-
Gasteiger, J.1
Marsili, M.2
-
40
-
-
0000960565
-
The contiguity ratio and statistical mapping
-
doi:10.2307/2986645
-
Geary, R. C. (1954). The Contiguity Ratio and Statistical Mapping. Incorp.Statist., 5, 115-145. doi:10.2307/2986645
-
(1954)
Incorp.Statist
, vol.5
, pp. 115-145
-
-
Geary, R.C.1
-
41
-
-
0000381930
-
Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of alogp and clogp methods
-
doi:10.1021/jp980230o
-
Ghose, A. K., Viswanadhan, V. N., & Wendoloski, J. J. (1998). Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods. The Journal of Physical Chemistry A, 102, 3762-3772. doi:10.1021/jp980230o
-
(1998)
The Journal of Physical Chemistry A
, vol.102
, pp. 3762-3772
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
43
-
-
0021871375
-
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
-
doi:10.1021/jm00145a002
-
Goodford, P. J. (1985). A Computational Procedure for Determining Energetically Favorable Binding Sites on Biologically Important Macromolecules. Journal of Medicinal Chemistry, 28, 849-857. doi:10.1021/jm00145a002
-
(1985)
Journal of Medicinal Chemistry
, vol.28
, pp. 849-857
-
-
Goodford, P.J.1
-
44
-
-
33947340384
-
Reaction rates and indicator acidities
-
doi:10.1021/cr60053a006
-
Hammett, L. P. (1935). Reaction Rates and Indicator Acidities. Chemical Reviews, 17, 67-79. doi:10.1021/cr60053a006
-
(1935)
Chemical Reviews
, vol.17
, pp. 67-79
-
-
Hammett, L.P.1
-
45
-
-
0002801544
-
The effect of structure upon the reactions of organic compounds. Benzene derivatives
-
doi:10.1021/ja01280a022
-
Hammett, L. P. (1937). The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives. Journal of the American Chemical Society, 59, 96-103. doi:10.1021/ja01280a022
-
(1937)
Journal of the American Chemical Society
, vol.59
, pp. 96-103
-
-
Hammett, L.P.1
-
46
-
-
0000519497
-
Linear free energy relationships in rate and equilibrium phenomena
-
doi:10.1039/tf9383400156
-
Hammett, L. P. (1938). Linear Free Energy Relationships in Rate and Equilibrium Phenomena. Transactions of the Faraday Society, 34, 156-165. doi:10.1039/tf9383400156
-
(1938)
Transactions of the Faraday Society
, vol.34
, pp. 156-165
-
-
Hammett, L.P.1
-
48
-
-
34447521097
-
Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients
-
doi:10.1038/194178b0
-
Hansch, C., Maloney, P. P., Fujita, T., & Muir, R. M. (1962). Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients. Nature, 194, 178-180. doi:10.1038/194178b0
-
(1962)
Nature
, vol.194
, pp. 178-180
-
-
Hansch, C.1
Maloney, P.P.2
Fujita, T.3
Muir, R.M.4
-
50
-
-
0037208269
-
D-pharmacophores of flavonoid binding at the benzodiazepine gabaa receptor site using 4d-qsar analysis
-
doi:10.1021/ci0200321
-
Hong, X., & Hopfinger, A. J. (2003). 3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis. Journal of Chemical Information and Computer Sciences, 43, 324-336. doi:10.1021/ci0200321
-
(2003)
Journal of Chemical Information and Computer Sciences
, vol.43
, pp. 324-336
-
-
Hong, X.1
Hopfinger, A.J.2
-
51
-
-
1542741028
-
Adme evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach
-
doi:10.1021/ci034184n
-
Hou, T.-J., Xia, K., Zhang, W., & Xu, X. (2004). ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach. Journal of Chemical Information and Computer Sciences, 44, 266-275. doi:10.1021/ci034184n
-
(2004)
Journal of Chemical Information and Computer Sciences
, vol.44
, pp. 266-275
-
-
Hou, T.-J.1
Xia, K.2
Zhang, W.3
Xu, X.4
-
52
-
-
0030700344
-
Quantitative relationship between the physiochemical characteristics as well as genotoxicity of organic pollutants and molecular autocorrelation topological descriptors
-
doi:10.1016/S0045-6535(97)00345-7
-
Huang, Q.-G., Song, W.-L., & Wang, L.-S. (1997). Quantitative Relationship Between the Physiochemical Characteristics as well as Genotoxicity of Organic Pollutants and Molecular Autocorrelation Topological Descriptors. Chemosphere, 35, 2849-2855. doi:10.1016/S0045-6535(97)00345-7
-
(1997)
Chemosphere
, vol.35
, pp. 2849-2855
-
-
Huang, Q.-G.1
Song, W.-L.2
Wang, L.-S.3
-
53
-
-
0035821592
-
3d-qsar models of flavonoids binding at benzodiazepine site in gabaspi_subaspii_sub receptors
-
doi:10.1021/jm000557p
-
A receptors. Journal of Medicinal Chemistry, 44, 1883-1891. doi:10.1021/jm000557p
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, pp. 1883-1891
-
-
Huang, X.1
Liu, T.2
Gu, J.3
Luo, X.4
Ji, R.5
Cao, Y.6
-
54
-
-
84900058955
-
-
HyperChem 8.0, Hypercube, Inc
-
HyperChem 8.0 (2007). Hypercube, Inc.
-
(2007)
-
-
-
55
-
-
0010037188
-
3D QSAR models
-
In Diudea, M. V. (Ed.), Huntington, NY: Nova Science
-
Ivanciuc, O. (2001). 3D QSAR Models. In Diudea, M. V. (Ed.), QSPR / QSAR Studies by Molecular Descriptors (pp. 233-280). Huntington, NY: Nova Science.
-
(2001)
QSPR / QSAR Studies by Molecular Descriptors
, pp. 233-280
-
-
Ivanciuc, O.1
-
56
-
-
0001983209
-
The graph description of chemical structures
-
In Devillers, J., & Balaban, A. T. (Eds.), Amsterdam, The Netherlands: Gordon & Breach Science Publishers
-
Ivanciuc, O., & Balaban, A. T. (1999). The Graph Description of Chemical Structures. In Devillers, J., & Balaban, A. T. (Eds.), Topological Indices and Related Descriptors in QSAR and QSPR (pp. 59-167). Amsterdam, The Netherlands: Gordon & Breach Science Publishers.
-
(1999)
Topological Indices and Related Descriptors in QSAR and QSPR
, pp. 59-167
-
-
Ivanciuc, O.1
Balaban, A.T.2
-
60
-
-
0025155575
-
An electrotopological-state index for atoms in molecules
-
doi:10.1023/A:1015952613760
-
Kier, L. B., & Hall, L. H. (1990). An Electrotopological-State Index for Atoms in Molecules. Pharmaceutical Research, 7, 801-807. doi:10.1023/A:1015952613760
-
(1990)
Pharmaceutical Research
, vol.7
, pp. 801-807
-
-
Kier, L.B.1
Hall, L.H.2
-
61
-
-
1842690578
-
Topological distance based 3D descriptors for use in QSAR and diversity analysis
-
doi:10.1021/ci0256236
-
Klein, Ch. Th., Kaiser, D., & Ecker, G. (2004). Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis. Journal of Chemical Information and Computer Sciences, 44, 200-209. doi:10.1021/ci0256236
-
(2004)
Journal of Chemical Information and Computer Sciences
, vol.44
, pp. 200-209
-
-
Klein, C.T.1
Kaiser, D.2
Ecker, G.3
-
64
-
-
0028046665
-
Variable selection in QSAR studies. I. An evolutionary algorithm
-
Kubinyi, H. (1994). Variable Selection in QSAR Studies. I. An Evolutionary Algorithm. Quantitative Structure-Activity Relationships, 13, 285-294.
-
(1994)
Quantitative Structure-Activity Relationships
, vol.13
, pp. 285-294
-
-
Kubinyi, H.1
-
65
-
-
0000626789
-
Evolutionary variable selection in regression and PLS analyses
-
doi:10.1002/(SICI)1099-128X(199603)10:2<119::AID-CEM409>3.0.CO;2-4
-
Kubinyi, H. (1996). Evolutionary Variable Selection in Regression and PLS Analyses. Journal of Chemometrics, 10, 119-133. doi:10.1002/(SICI)1099-128X(199603)10:2<119::AID-CEM409>3.0.CO;2-4
-
(1996)
Journal of Chemometrics
, vol.10
, pp. 119-133
-
-
Kubinyi, H.1
-
66
-
-
0003476917
-
-
(Eds.), Dordrecht, The Netherlands: Kluwer/ESCOM
-
Kubinyi, H., Folkers, G., & Martin, Y. C. (Eds.). (1998). 3D QSAR in Drug Design (Vol. 3). Dordrecht, The Netherlands: Kluwer/ESCOM.
-
(1998)
3D QSAR in Drug Design
, vol.3
-
-
Kubinyi, H.1
Folkers, G.2
Martin, Y.C.3
-
67
-
-
33749632444
-
JEDA: Joint entropy diversity analysis. An information-theoretic method for choosing diverse and representative subsets from combinatorial libraries
-
doi:10.1007/s11030-006-9042-4
-
Landon, M. R., & Schaus, S. E. (2006). JEDA: Joint entropy diversity analysis. An information-theoretic method for choosing diverse and representative subsets from combinatorial libraries. Molecular Diversity, 10, 333-339. doi:10.1007/s11030-006-9042-4
-
(2006)
Molecular Diversity
, vol.10
, pp. 333-339
-
-
Landon, M.R.1
Schaus, S.E.2
-
68
-
-
84984302791
-
Application of genetic algorithms to feature selection under full validation conditions and to outlier detection
-
doi:10.1002/cem.1180080107
-
Leardi, R. (1994). Application of Genetic Algorithms to Feature Selection Under Full Validation Conditions and to Outlier Detection. Journal of Chemometrics, 8, 65-79. doi:10.1002/cem.1180080107
-
(1994)
Journal of Chemometrics
, vol.8
, pp. 65-79
-
-
Leardi, R.1
-
69
-
-
85002377847
-
Genetic algorithms as a strategy for feature selection
-
doi:10.1002/cem.1180060506
-
Leardi, R., Boggia, R., & Terrile, M. (1992). Genetic Algorithms as a Strategy for Feature Selection. Journal of Chemometrics, 6, 267-281. doi:10.1002/cem.1180060506
-
(1992)
Journal of Chemometrics
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
70
-
-
4444234911
-
On structural parametrization and molecular modeling of peptide analogues by molecular electronegativity edge vector (vmee): Estimation and prediction for biological activity of dipeptides
-
Li, Z., Fu, B., Wang, Y., & Liu, S. (2001). On Structural Parametrization and Molecular Modeling of Peptide Analogues by Molecular Electronegativity Edge Vector (VMEE): Estimation and Prediction for Biological Activity of Dipeptides. Journal of Chinese Chemical Society, 48, 937-944.
-
(2001)
Journal of Chinese Chemical Society
, vol.48
, pp. 937-944
-
-
Li, Z.1
Fu, B.2
Wang, Y.3
Liu, S.4
-
71
-
-
84984336225
-
Interactive variable selection (IVS) for PLS. Part I: Theory and algorithms
-
doi:10.1002/cem.1180080505
-
Lindgren, F., Geladi, P., Rännar, S., & Wold, S. (1994). Interactive Variable Selection (IVS) for PLS. Part I: Theory and Algorithms. Journal of Chemometrics, 8, 349-363. doi:10.1002/cem.1180080505
-
(1994)
Journal of Chemometrics
, vol.8
, pp. 349-363
-
-
Lindgren, F.1
Geladi, P.2
Rännar, S.3
Wold, S.4
-
72
-
-
0000174867
-
Model validation by permutation tests: Applications to variable selection
-
doi:10.1002/(SICI)1099-128X(199609)10:5/6<521::AID-CEM448>3.0.CO;2-J
-
Lindgren, F., Hansen, B., Karcher, W., Sjöström, M., & Eriksson, L. (1996). Model Validation by Permutation Tests: Applications to Variable Selection. Journal of Chemometrics, 10, 521-532. doi:10.1002/(SICI)1099-128X(199609)10:5/6<521::AID-CEM448>3.0.CO;2-J
-
(1996)
Journal of Chemometrics
, vol.10
, pp. 521-532
-
-
Lindgren, F.1
Hansen, B.2
Karcher, W.3
Sjöström, M.4
Eriksson, L.5
-
73
-
-
0028548591
-
Evolutionary programming applied to the development of quantitative structure-activity relationships and quantitative structure-property relationships
-
doi:10.1021/ci00022a009
-
Luke, B. T. (1994). Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. Journal of Chemical Information and Computer Sciences, 34, 1279-1287. doi:10.1021/ci00022a009
-
(1994)
Journal of Chemical Information and Computer Sciences
, vol.34
, pp. 1279-1287
-
-
Luke, B.T.1
-
74
-
-
0343329670
-
Advances in the methodology of quantitative drug design
-
In Ariëns, E. J. (Ed.), New York, NY: Academic Press
-
Martin, Y. C. (1979). Advances in the Methodology of Quantitative Drug Design. In Ariëns, E. J. (Ed.), Drug Design (Vol. VIII, pp. 1-72). New York, NY: Academic Press.
-
(1979)
Drug Design
, vol.8
, pp. 1-72
-
-
Martin, Y.C.1
-
75
-
-
0542380424
-
D QSAR: Current state scope, and limitations
-
In H.Kubinyi, G. Folkers, & Y. C. Martin (Eds.), Dordrecht, The Netherlands: Kluwer/ESCOM
-
Martin, Y. C. (1998). 3D QSAR: Current State Scope, and Limitations. In H.Kubinyi, G. Folkers, & Y. C. Martin (Eds.), 3D QSAR in Drug Design (pp. 3-23). Dordrecht, The Netherlands: Kluwer/ESCOM.
-
(1998)
3D QSAR in Drug Design
, pp. 3-23
-
-
Martin, Y.C.1
-
76
-
-
34247251874
-
Tmacc: Interpretable correlation descriptors for quantitative structure-activity relationships
-
doi:10.1021/ci6004178
-
Melville, J. L., & Hirts, J. D. (2007). TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships. Journal of Chemical Information and Modeling, 47, 626-634. doi:10.1021/ci6004178
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, pp. 626-634
-
-
Melville, J.L.1
Hirts, J.D.2
-
77
-
-
84900097613
-
-
MobyDigs 1.0, Italy: Talete s.r.l
-
MobyDigs 1.0 (2003). Milano, Italy: Talete s.r.l.
-
(2003)
Milano
-
-
-
78
-
-
76549254593
-
Notes on continuous stochastic phenomena
-
Moran, P. A. P. (1950). Notes on Continuous Stochastic Phenomena. Biometrika, 37, 17-23.
-
(1950)
Biometrika
, vol.37
, pp. 17-23
-
-
Moran, P.A.P.1
-
79
-
-
0001057103
-
The autocorrelation of a topological structure: A new molecular descriptor
-
Moreau, G., & Broto, P. (1980). The Autocorrelation of a Topological Structure: A New Molecular Descriptor. New Journal of Chemistry, 4, 359-360.
-
(1980)
New Journal of Chemistry
, vol.4
, pp. 359-360
-
-
Moreau, G.1
Broto, P.2
-
80
-
-
28144458244
-
Use of similarity analysis to reduce large molecular libraries to smaller sets of representative molecules
-
Moreau, G., & Turpin, C. (1996). Use of similarity analysis to reduce large molecular libraries to smaller sets of representative molecules. Analusis, 24, M17-M21.
-
(1996)
Analusis
, vol.24
-
-
Moreau, G.1
Turpin, C.2
-
81
-
-
84955636097
-
Chemoinformatics and the quest for leads in drug discovery
-
In Gasteiger, J. (Ed.), Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch44b
-
Oprea, T. I. (2003). Chemoinformatics and the Quest for Leads in Drug Discovery. In Gasteiger, J. (Ed.), Handbook of Chemoinformatics (pp. 1509-1531). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch44b
-
(2003)
Handbook of Chemoinformatics
, pp. 1509-1531
-
-
Oprea, T.I.1
-
82
-
-
33845747354
-
3D QSAR modeling in drug design
-
In Bultinck, P., De Winter, H., Langenaeker, W., & Tollenaere, J. P. (Eds.), New York: Marcel Dekker
-
Oprea, T. I. (2004). 3D QSAR modeling in drug design. In Bultinck, P., De Winter, H., Langenaeker, W., & Tollenaere, J. P. (Eds.), Computational Medicinal Chemistry for Drug Discovery (pp. 571-616). New York: Marcel Dekker.
-
(2004)
Computational Medicinal Chemistry for Drug Discovery
, pp. 571-616
-
-
Oprea, T.I.1
-
83
-
-
0012286670
-
Pharmacokinetically based mapping device for chemical space navigation
-
doi:10.1021/cc010093w
-
Oprea, T. I., Zamora, I., & Ungell, A.-L. (2002). Pharmacokinetically Based Mapping Device for Chemical Space Navigation. Journal of Combinatorial Chemistry, 4, 258-266. doi:10.1021/cc010093w
-
(2002)
Journal of Combinatorial Chemistry
, vol.4
, pp. 258-266
-
-
Oprea, T.I.1
Zamora, I.2
Ungell, A.-L.3
-
84
-
-
0000047889
-
Influence of neighbor bonds on additive bond properties in paraffins
-
doi:10.1063/1.1746554
-
Platt, J. R. (1947). Influence of Neighbor Bonds on Additive Bond Properties in Paraffins. The Journal of Chemical Physics, 15, 419-420. doi:10.1063/1.1746554
-
(1947)
The Journal of Chemical Physics
, vol.15
, pp. 419-420
-
-
Platt, J.R.1
-
85
-
-
8644280181
-
On characterization of molecular branching
-
doi:10.1021/ja00856a001
-
Randic, M. (1975). On Characterization of Molecular Branching. Journal of the American Chemical Society, 97, 6609-6615. doi:10.1021/ja00856a001
-
(1975)
Journal of the American Chemical Society
, vol.97
, pp. 6609-6615
-
-
Randic, M.1
-
86
-
-
0000307925
-
Comparative regression analysis. Regressions based on a single descriptor
-
Randic, M. (1993). Comparative Regression Analysis. Regressions Based on a Single Descriptor. Croatica Chemica Acta, 66, 289-312.
-
(1993)
Croatica Chemica Acta
, vol.66
, pp. 289-312
-
-
Randic, M.1
-
88
-
-
33751136693
-
Assessing similarity and diversity of combinatorial libraries by spatial autocorrelation functions and neural networks
-
doi:10.1002/anie.199526741
-
Sadowski, J., Wagener, M., & Gasteiger, J. (1995). Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks. Angewandte Chemie International Edition in English, 34, 2674-2677. doi:10.1002/anie.199526741
-
(1995)
Angewandte Chemie International Edition in English
, vol.34
, pp. 2674-2677
-
-
Sadowski, J.1
Wagener, M.2
Gasteiger, J.3
-
89
-
-
0033523672
-
"Scaffold-hopping" by topological pharmacophore search: A contribution to virtual screening
-
doi:10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F
-
Schneider, G., Neidhart, W., Giller, T., & Schmid, G. (1999). "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. Angewandte Chemie International Edition in English, 38, 2894-2895. doi:10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F
-
(1999)
Angewandte Chemie International Edition in English
, vol.38
, pp. 2894-2895
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
90
-
-
0028843951
-
Polypeptide sequence property relationships in escherichia coli based on auto cross covariances
-
doi:10.1016/0169-7439(95)00059-1
-
Sjöström, M., Rännar, S., & Wieslander, Å. (1995). Polypeptide sequence property relationships in Escherichia coli based on auto cross covariances. Chemometrics and Intelligent Laboratory Systems, 29, 295-305. doi:10.1016/0169-7439(95)00059-1
-
(1995)
Chemometrics and Intelligent Laboratory Systems
, vol.29
, pp. 295-305
-
-
Sjöström, M.1
Rännar, S.2
Wieslander, Å.3
-
91
-
-
0030913886
-
Prediction of gas chromatographic retention indices of alkylbenzene
-
doi:10.1016/S0003-2670(96)00578-8
-
Sutter, J. M., Peterson, T. A., & Jurs, P. C. (1997). Prediction of Gas Chromatographic Retention Indices of Alkylbenzene. Analytica Chimica Acta, 342, 113-122. doi:10.1016/S0003-2670(96)00578-8
-
(1997)
Analytica Chimica Acta
, vol.342
, pp. 113-122
-
-
Sutter, J.M.1
Peterson, T.A.2
Jurs, P.C.3
-
92
-
-
0030922822
-
Data correlation, number of significant principal components and shape of molecules. The K correlation index
-
doi:10.1016/S0003-2670(97)00290-0
-
Todeschini, R. (1997). Data Correlation, Number of Significant Principal Components and Shape of Molecules. The K Correlation Index. Analytica Chimica Acta, 348, 419-430. doi:10.1016/S0003-2670(97)00290-0
-
(1997)
Analytica Chimica Acta
, vol.348
, pp. 419-430
-
-
Todeschini, R.1
-
93
-
-
67650348620
-
Canonical measure of correlation (CMC) and canonical measure of distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications
-
doi:10.1016/j.aca.2009.06.032
-
Todeschini, R., Ballabio, D., Consonni, V., Manganaro, A., & Mauri, A.Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 1. Theory and simple chemometric applications. Analytica Chimica Acta, 648, 45-51. doi:10.1016/j.aca.2009.06.032
-
Analytica Chimica Acta
, vol.648
, pp. 45-51
-
-
Todeschini, R.1
Ballabio, D.2
Consonni, V.3
Manganaro, A.4
Mauri, A.5
-
95
-
-
84955654771
-
Descriptors from molecular geometry
-
In Gasteiger, J. (Ed.), Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch37
-
Todeschini, R., & Consonni, V. (2003). Descriptors from Molecular Geometry. In Gasteiger, J. (Ed.), Handbook of Chemoinformatics (pp. 1004-1033). Weinheim, Germany: Wiley-VCH. doi:10.1002/9783527618279.ch37
-
(2003)
Handbook of Chemoinformatics
, pp. 1004-1033
-
-
Todeschini, R.1
Consonni, V.2
-
97
-
-
2942720566
-
Detecting "bad" regression models: Multicriteria fitness functions in regression analysis
-
doi:10.1016/j.aca.2003.12.010
-
Todeschini, R., Consonni, V., Mauri, A., & Pavan, M. (2004). Detecting "bad" regression models: multicriteria fitness functions in regression analysis. Analytica Chimica Acta, 515, 199-208. doi:10.1016/j.aca.2003.12.010
-
(2004)
Analytica Chimica Acta
, vol.515
, pp. 199-208
-
-
Todeschini, R.1
Consonni, V.2
Mauri, A.3
Pavan, M.4
-
98
-
-
0018709674
-
Chance factors in studies of quantitative structure-activity relationships
-
doi:10.1021/jm00196a017
-
Topliss, J. G., & Edwards, R. P. (1979). Chance Factors in Studies of Quantitative Structure-Activity Relationships. Journal of Medicinal Chemistry, 22, 1238-1244. doi:10.1021/jm00196a017
-
(1979)
Journal of Medicinal Chemistry
, vol.22
, pp. 1238-1244
-
-
Topliss, J.G.1
Edwards, R.P.2
-
100
-
-
84951868523
-
-
(Eds.), Weinheim, Germany: WileyVCH. doi:10.1002/9783906390406
-
van de Waterbeemd, H., Testa, B., & Folkers, G. (Eds.). (1997). Computer-Assisted Lead Finding and Optimization. Weinheim, Germany: WileyVCH. doi:10.1002/9783906390406
-
(1997)
Computer-Assisted Lead Finding and Optimization
-
-
van de Waterbeemd, H.1
Testa, B.2
Folkers, G.3
-
101
-
-
21044446296
-
Binary substructure descriptors for organic compounds
-
Varmuza, K., Demuth, W., Karlovits, M., & Scsibrany, H. (2005). Binary Substructure Descriptors for Organic Compounds. Croatica Chemica Acta, 78, 141-149.
-
(2005)
Croatica Chemica Acta
, vol.78
, pp. 141-149
-
-
Varmuza, K.1
Demuth, W.2
Karlovits, M.3
Scsibrany, H.4
-
102
-
-
0028851251
-
Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic ah receptor activity by neural networks
-
doi:10.1021/ja00134a023
-
Wagener, M., Sadowski, J., & Gasteiger, J. (1995). Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks. Journal of the American Chemical Society, 117, 7769-7775. doi:10.1021/ja00134a023
-
(1995)
Journal of the American Chemical Society
, vol.117
, pp. 7769-7775
-
-
Wagener, M.1
Sadowski, J.2
Gasteiger, J.3
-
103
-
-
36849142106
-
Influence of interatomic forces on paraffin properties
-
doi:10.1063/1.1746328
-
Wiener, H. (1947). Influence of Interatomic Forces on Paraffin Properties. The Journal of Chemical Physics, 15, 766. doi:10.1063/1.1746328
-
(1947)
The Journal of Chemical Physics
, vol.15
, pp. 766
-
-
Wiener, H.1
-
104
-
-
0001509942
-
Prediction of physicochemical parameters by atomic contributions
-
doi:10.1021/ci990307l
-
Wildman, S. A., & Crippen, G. M. (1999). Prediction of Physicochemical Parameters by Atomic Contributions. Journal of Chemical Information and Computer Sciences, 39, 868-873. doi:10.1021/ci990307l
-
(1999)
Journal of Chemical Information and Computer Sciences
, vol.39
, pp. 868-873
-
-
Wildman, S.A.1
Crippen, G.M.2
-
105
-
-
0027215340
-
Dna and peptide sequences and chemical processes multivariately modelled by principal component analysis and partial leastsquares projections to latent structures
-
doi:10.1016/0003-2670(93)80437-P
-
Wold, S., Jonsson, J., Sjöström, M., Sandberg, M., & Rännar, S. (1993). DNA and peptide sequences and chemical processes multivariately modelled by principal component analysis and partial leastsquares projections to latent structures. Analytica Chimica Acta, 277, 239-253. doi:10.1016/0003-2670(93)80437-P
-
(1993)
Analytica Chimica Acta
, vol.277
, pp. 239-253
-
-
Wold, S.1
Jonsson, J.2
Sjöström, M.3
Sandberg, M.4
Rännar, S.5
-
106
-
-
0000378338
-
Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
-
doi:10.1021/ci980033m
-
Zheng, W., & Tropsha, A. (2000). Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle. Journal of Chemical Information and Computer Sciences, 40, 185-194. doi:10.1021/ci980033m
-
(2000)
Journal of Chemical Information and Computer Sciences
, vol.40
, pp. 185-194
-
-
Zheng, W.1
Tropsha, A.2
|