-
1
-
-
0015417054
-
Chance Correlation in Structure-Activity Studies Using Multiple Regression Analysis
-
Topliss, J. G.; Costello, R. J. Chance Correlation in Structure-Activity Studies Using Multiple Regression Analysis J. Med. Chem. 1972, 15, 1066-1068
-
(1972)
J. Med. Chem.
, vol.15
, pp. 1066-1068
-
-
Topliss, J.G.1
Costello, R.J.2
-
2
-
-
0018709674
-
Chance Factors in Studies of Quantitative Structure-Activity Relationships
-
Topliss, J. G.; Edwards, R. P. Chance Factors in Studies of Quantitative Structure-Activity Relationships J. Med. Chem. 1979, 22, 1238-1244
-
(1979)
J. Med. Chem.
, vol.22
, pp. 1238-1244
-
-
Topliss, J.G.1
Edwards, R.P.2
-
6
-
-
13444265939
-
Judging the Significance of Multiple Linear Regression Models
-
Livingstone, D. J.; Salt, D. W. Judging the Significance of Multiple Linear Regression Models J. Med. Chem. 2005, 48, 661-663
-
(2005)
J. Med. Chem.
, vol.48
, pp. 661-663
-
-
Livingstone, D.J.1
Salt, D.W.2
-
7
-
-
39449135396
-
The Trouble with QSAR (or How i Learned to Stop Worrying and Embrace Fallacy)
-
Johnson, S. R. The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy) J. Chem. Inf. Model. 2008, 48, 25-26
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 25-26
-
-
Johnson, S.R.1
-
8
-
-
33846877842
-
An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression
-
Salt, D. W.; Ajmani, S.; Critchton, R.; Livingstone, D. J. An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression J. Chem. Inf. Model. 2007, 47, 143-149
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 143-149
-
-
Salt, D.W.1
Ajmani, S.2
Critchton, R.3
Livingstone, D.J.4
-
9
-
-
37349097759
-
Y-Randomization and Its Variants in QSPR/QSAR
-
Rücker, C.; Rücker, G.; Meringer, M. y-Randomization and Its Variants in QSPR/QSAR J. Chem. Inf. Model. 2007, 47, 2345-2357
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 2345-2357
-
-
Rücker, C.1
Rücker, G.2
Meringer, M.3
-
10
-
-
57549094015
-
Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models
-
Katritzky, A. R.; Dobchev, D. A.; Slavov, S.; Karelson, M. Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models J. Chem. Inf. Model. 2008, 48, 2207-2213
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 2207-2213
-
-
Katritzky, A.R.1
Dobchev, D.A.2
Slavov, S.3
Karelson, M.4
-
11
-
-
84855735977
-
-
Dragon, version 6.0. (accessed July 8)
-
Dragon, version 6.0. http://www.talente.mi.it (accessed July 8, 2011).
-
(2011)
-
-
-
12
-
-
34250864101
-
-
University of Florida: Gainesville, FL, (accessed July 7, 2011)
-
Katritzky, A. R.; Karleson, M.; Petrukin, R. CODESSA PRO; University of Florida: Gainesville, FL, 2005. http://www.codessa-pro.com (accessed July 7, 2011).
-
(2005)
CODESSA PRO
-
-
Katritzky, A.R.1
Karleson, M.2
Petrukin, R.3
-
13
-
-
56049095031
-
On the Interpretation and Interpretability of Quantitative Structure-Activity Relationship Models
-
Guha, R. On the Interpretation and Interpretability of Quantitative Structure-Activity Relationship Models J. Comput.-Aided Mol. Des. 2008, 22, 857-871
-
(2008)
J. Comput.-Aided Mol. Des.
, vol.22
, pp. 857-871
-
-
Guha, R.1
-
14
-
-
33746931581
-
On Outliers and Activity Cliffs-Why QSAR Often Disappoints
-
Maggiora, G. M. On Outliers and Activity Cliffs-Why QSAR Often Disappoints J. Chem. Inf. Model. 2006, 46, 1535
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1535
-
-
Maggiora, G.M.1
-
15
-
-
0008165454
-
A New Parameter for Sex Education
-
Sies, H. A New Parameter For Sex Education Nature 1988, 332, 495
-
(1988)
Nature
, vol.332
, pp. 495
-
-
Sies, H.1
-
17
-
-
0842341771
-
The Development and Use of Quantum-Mechanical Molecular-Model: 76. AM1 - A new General-Purpose Quantum-Mechanical Molecular-Model
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. The Development and Use of Quantum-Mechanical Molecular-Model: 76. AM1-A new General-Purpose Quantum-Mechanical 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
-
18
-
-
0004321726
-
-
version 6.5; Oxford Molecular: Erlangen, Germany
-
Rauhut, G.; Alex, A.; Chandrasekhar, J.; Steinke, T.; Sauer, W.; Beck, B.; Hutter, M.; Gedeck, P.; Clark, T. VAMP; version 6.5; Oxford Molecular: Erlangen, Germany, 1997.
-
(1997)
VAMP
-
-
Rauhut, G.1
Alex, A.2
Chandrasekhar, J.3
Steinke, T.4
Sauer, W.5
Beck, B.6
Hutter, M.7
Gedeck, P.8
Clark, T.9
-
19
-
-
84988122931
-
An Algorithm for the Localization of Transition-States
-
Baker, J. An Algorithm for the Localization of Transition-States J. Comput. Chem. 1986, 7, 385-395
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 385-395
-
-
Baker, J.1
-
20
-
-
0034609833
-
Fast Calculation of Molecular Surface Area as a Sum of Fragment Based Contributions and its Application to the Prediction of Drug Transport Properties
-
Ertl, P.; Rohde, B.; Selzer, P. Fast Calculation of Molecular Surface Area as a Sum of Fragment Based Contributions and its Application to the Prediction of Drug Transport Properties J. Med. Chem. 2000, 43, 3714-3717
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3714-3717
-
-
Ertl, P.1
Rohde, B.2
Selzer, P.3
-
21
-
-
42149109229
-
Gradual in Silico Filtering for Druglike Substances
-
Schneider, N.; Jäckels, C.; Andres, C.; Hutter, M. C. Gradual in Silico Filtering for Druglike Substances J. Chem. Inf. Model. 2008, 48, 613-628
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 613-628
-
-
Schneider, N.1
Jäckels, C.2
Andres, C.3
Hutter, M.C.4
-
22
-
-
84855720507
-
-
version 6.1; W. G. Miller: West DeMoines, Iowa, 50265. (accessed Aug 29)
-
Miller, W. G. OpenStat2, version 6.1; W. G. Miller: West DeMoines, Iowa, 50265. http://www.statprograms4u.com/ (accessed Aug 29, 2011).
-
(2011)
OpenStat2
-
-
Miller, W.G.1
-
23
-
-
84855746904
-
-
version 2.13.0; R Development Core Team: Auckland, New Zealand, (accessed Apr 13, 2011)
-
R; version 2.13.0; R Development Core Team: Auckland, New Zealand, 2011. http://cran.r-project.org (accessed Apr 13, 2011).
-
(2011)
R
-
-
-
24
-
-
0017296443
-
Structure-Activity Relationships in Papain-Ligand Interactions
-
Hansch, C.; Calef, D. F. Structure-Activity Relationships in Papain-Ligand Interactions J. Org. Chem. 1976, 41, 1240-1243
-
(1976)
J. Org. Chem.
, vol.41
, pp. 1240-1243
-
-
Hansch, C.1
Calef, D.F.2
-
25
-
-
0028997717
-
2
-
2 Nat. Struct. Biol. 1995, 2, 458-465
-
(1995)
Nat. Struct. Biol.
, vol.2
, pp. 458-465
-
-
Schevitz, R.W.1
Bach, N.J.2
Carlson, D.G.3
Chirgadze, N.Y.4
Clawson, D.K.5
Dillard, R.D.6
Draheim, S.E.7
Hartley, L.W.8
Jones, N.D.9
-
26
-
-
0033151341
-
Frontier Orbital Energies, Hydrophobicity and Steric Factors as Physical QSAR Descriptors of Molecular Mutagenicity. A Review with a Case Study: MX Compounds
-
Tuppurainen, K. Frontier Orbital Energies, Hydrophobicity and Steric Factors as Physical QSAR Descriptors of Molecular Mutagenicity. A Review with a Case Study: MX Compounds Chemosphere 1999, 38, 3015-3030
-
(1999)
Chemosphere
, vol.38
, pp. 3015-3030
-
-
Tuppurainen, K.1
-
27
-
-
0025021103
-
Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study
-
Selwood, D. L.; Livingstone, D. J.; Comley, J. C. W.; O'Dowd, A. B.; Hudson, A. T.; Jackson, P.; Jandu, K. S.; Rose, V. S.; Stables, J. N. Structure-Activity Relationships of Antifilarial Antimycin Analogues: A Multivariate Pattern Recognition Study J. Med. Chem. 1990, 33, 136-142
-
(1990)
J. Med. Chem.
, vol.33
, pp. 136-142
-
-
Selwood, D.L.1
Livingstone, D.J.2
Comley, J.C.W.3
O'Dowd, A.B.4
Hudson, A.T.5
Jackson, P.6
Jandu, K.S.7
Rose, V.S.8
Stables, J.N.9
-
28
-
-
0035169586
-
Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of 3-Aryloxazolidin-2-one Antibacterials
-
Karki, R. G.; Kulkarni, V. M. Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of 3-Aryloxazolidin-2-one Antibacterials Bioorg. Med. Chem. 2001, 9, 3153-3160
-
(2001)
Bioorg. Med. Chem.
, vol.9
, pp. 3153-3160
-
-
Karki, R.G.1
Kulkarni, V.M.2
-
29
-
-
0001377523
-
Recent Advances in the Molecular Pharmacology of Benzodiazepine Receptors and in the Structure Activity Relationships of Their Agonists and Antagonist
-
Haefely, W.; Kyburz, E.; Gerecke, M.; Mohler, H. Recent Advances in the Molecular Pharmacology of Benzodiazepine Receptors and in the Structure Activity Relationships of Their Agonists and Antagonist Adv. Drug. Res. 1985, 14, 165-322
-
(1985)
Adv. Drug. Res.
, vol.14
, pp. 165-322
-
-
Haefely, W.1
Kyburz, E.2
Gerecke, M.3
Mohler, H.4
-
30
-
-
6044244849
-
A Comparison of Methods for Modelling Quantitative Structure-Activity Relationships
-
Sutherland, J. J.; O'Brien, L. A.; Weaver, D. F. A Comparison of Methods for Modelling Quantitative Structure-Activity Relationships J. Med. Chem. 2004, 47, 5541-5554
-
(2004)
J. Med. Chem.
, vol.47
, pp. 5541-5554
-
-
Sutherland, J.J.1
O'Brien, L.A.2
Weaver, D.F.3
-
31
-
-
68149101393
-
Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization
-
Mittal, R. R.; McKinnon, R. A.; Sorich, M. J. Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization J. Chem. Inf. Model 2009, 49, 1810-1820
-
(2009)
J. Chem. Inf. Model
, vol.49
, pp. 1810-1820
-
-
Mittal, R.R.1
McKinnon, R.A.2
Sorich, M.J.3
-
32
-
-
0024716284
-
Atomic Physicochemical Parameters for Three Dimensional Structure Directed Quantitative Structure-Activity Relationships. 4. Additional Parameters for Hydrophobic and Dispersive Interactions and Their Application for an Automated Superposition of Certain Naturally Occuring Nucleoside Antibiotics
-
Viswanadhan, V. N.; Ghose, A. K.; Rebankar, G. R.; Robins, R. K. Atomic Physicochemical Parameters for Three Dimensional Structure Directed Quantitative Structure-Activity Relationships. 4. Additional Parameters for Hydrophobic and Dispersive Interactions and Their Application for an Automated Superposition of Certain Naturally Occuring Nucleoside Antibiotics J. Chem. Inf. Comput. Sci. 1989, 29, 163-172
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 163-172
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Rebankar, G.R.3
Robins, R.K.4
-
33
-
-
19444388146
-
Using Theoretical Descriptors in Quantitative Structure-Property Relationships: Some Distribution Equilibria
-
Cronce, D. T.; Famini, G. R.; De Soto, J. A.; Wilson, L. Y. Using Theoretical Descriptors in Quantitative Structure-Property Relationships: Some Distribution Equilibria J. Chem. Soc., Perkin Trans. 2 1998, 1293-1301
-
(1998)
J. Chem. Soc., Perkin Trans. 2
, pp. 1293-1301
-
-
Cronce, D.T.1
Famini, G.R.2
De Soto, J.A.3
Wilson, L.Y.4
-
34
-
-
8644280181
-
On Characterization of Molecular Branching
-
Randić, M. On Characterization of Molecular Branching J. Am. Chem. Soc. 1975, 97, 6609-6615
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 6609-6615
-
-
Randić, M.1
-
35
-
-
0032600640
-
A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases
-
Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J. A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases J. Comb. Chem. 1999, 1, 55-68
-
(1999)
J. Comb. Chem.
, vol.1
, pp. 55-68
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
36
-
-
2442423986
-
QSPR of 3-aryloxazolidin-2-one Antibacterials
-
Katritzky, A. R.; Fara, D. C.; Karelson, M. QSPR of 3-aryloxazolidin-2- one Antibacterials Biorg. Med. Chem. 2004, 12, 3027-3035
-
(2004)
Biorg. Med. Chem.
, vol.12
, pp. 3027-3035
-
-
Katritzky, A.R.1
Fara, D.C.2
Karelson, M.3
-
37
-
-
0022649337
-
Distinguishing Atom Differences in a Molecular Graph Shape Index
-
Kier, L. B. Distinguishing Atom Differences in a Molecular Graph Shape Index Quant. Struct.-Act. Relat. 1986, 5, 7-12
-
(1986)
Quant. Struct.-Act. Relat.
, vol.5
, pp. 7-12
-
-
Kier, L.B.1
-
38
-
-
0017608297
-
The Nature of Structure-Activity Relationships and their Relation to Molecular Connectivity
-
Kier, L. B.; Hall, L. H. The Nature of Structure-Activity Relationships and their Relation to Molecular Connectivity Eur. J. Med. Chem. 1977, 12, 307-312
-
(1977)
Eur. J. Med. Chem.
, vol.12
, pp. 307-312
-
-
Kier, L.B.1
Hall, L.H.2
|