-
1
-
-
0005910987
-
The correlation of biological activity of plant growth regulators and chloromycetin derivatives with hammett constants and partition coefficients
-
Mansch, C.; Muir, R. M.; Fujita, T.; Maloney, P. P.; Geiger, E.; Streich, M. The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients. J. Am. Chem. Soc. 1963, 85, 2817-2824.
-
(1963)
J. Am. Chem. Soc.
, vol.85
, pp. 2817-2824
-
-
Mansch, C.1
Muir, R.M.2
Fujita, T.3
Maloney, P.P.4
Geiger, E.5
Streich, M.6
-
2
-
-
33749000228
-
New substituent constant, π, derived from partition coefficients
-
Fujita, T.; Iwasa, J.; Hansch, C. A. New Substituent Constant, π, Derived From Partition Coefficients. J. Am. Chem. Soc. 1964, 86, 5175-5180.
-
(1964)
J. Am. Chem. Soc.
, vol.86
, pp. 5175-5180
-
-
Fujita, T.1
Iwasa, J.2
Hansch, C.A.3
-
3
-
-
0030026012
-
Using artificial neural networks to predict biological activity from simple molecular structural considerations
-
Burden, F. R. Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Structural Considerations. Quant. Struct.-Act. Relat. 1996, 15, 7-11.
-
(1996)
Quant. Struct.-Act. Relat.
, vol.15
, pp. 7-11
-
-
Burden, F.R.1
-
4
-
-
0002116138
-
New approaches to QSAR: Neural networks and machine learning
-
King, R. D.; Hirst, J. D.; Sternberg, M. J. E. New Approaches to QSAR: Neural Networks and Machine Learning. Perspect. Drug Discov. Des. 1993, 1, 279-290.
-
(1993)
Perspect. Drug Discov. Des.
, vol.1
, pp. 279-290
-
-
King, R.D.1
Hirst, J.D.2
Sternberg, M.J.E.3
-
6
-
-
0032619762
-
Knowledge-Based expert systems for toxicity and metabolism prediction: Derek, star, and meteor
-
Greene, N.; Judson, P. N.; Langowski, J. J.; Marchant, C. A. Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR, and METEOR. SAR QSAR Environ. Res. 1999, 10, 299-314.
-
(1999)
SAR QSAR Environ. Res.
, vol.10
, pp. 299-314
-
-
Greene, N.1
Judson, P.N.2
Langowski, J.J.3
Marchant, C.A.4
-
7
-
-
0027954402
-
Use of SAR in computer-assisted prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program
-
Enslein, K.; Gombar, V. K.; Blake, B. W. Use of SAR in Computer-Assisted Prediction of Carcinogenicity and Mutagenicity of Chemicals by the TOPKAT Program. Mutat. Res. 1994, 305, 47-61.
-
(1994)
Mutat. Res.
, vol.305
, pp. 47-61
-
-
Enslein, K.1
Gombar, V.K.2
Blake, B.W.3
-
8
-
-
0021529312
-
Artificial intelligence approach to structure - Activity studies. Computer automated structure evaluation of biological activity of organic molecules
-
Klopman, G. Artificial Intelligence Approach to Structure-Activity Studies. Computer Automated Structure Evaluation of Biological Activity of Organic Molecules. J. Am. Chem. Soc. 1984, 106, 7315-7321.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 7315-7321
-
-
Klopman, G.1
-
9
-
-
0033217466
-
Analysis of a large structure/biological activity data set using recursive partitioning
-
Rusinko, A., III.; Farmen, M. W.; Lambert, C. G.; Brown, P. L.; Young, S. S. Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning. J. Chem. Inf. Comput. Sci. 1999, 39, 1017-1026.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1017-1026
-
-
Rusinko A. III1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
10
-
-
0000128084
-
Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors
-
Chen, X.; Rusinko, A., III.; Young, S. S. Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 1054-1062.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 1054-1062
-
-
Chen, X.1
Rusinko A. III2
Young, S.S.3
-
11
-
-
0000177416
-
Results of a new classification algorithm combining K nearest neighbors and recursive partitioning
-
Miller, D. W. Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning. J. Chem. Inf. Comput. Sci. 2001, 41, 168-175.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 168-175
-
-
Miller, D.W.1
-
12
-
-
0032619115
-
Application of nearest-neighbor and cluster analyses in pharmaceutical lead discovery
-
Stantpn, D. T.; Morris, T. W.; Roychoudhury, S.; Parker, C. N. Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery. J. Chem. Inf. Comput. Sci. 1999, 39, 21-27.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 21-27
-
-
Stantpn, D.T.1
Morris, T.W.2
Roychoudhury, S.3
Parker, C.N.4
-
13
-
-
13044300880
-
1 antagonists using comparative molecular field analysis, genetic algorithms-partial least-squares, and K nearest neighbor methods
-
1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms-Partial Least-Squares, and K Nearest Neighbor Methods. J. Med. Chem. 1999, 42, 3217-3226.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3217-3226
-
-
Hoffman, B.1
Cho, S.J.2
Zheng, W.3
Wyrick, S.4
Nichols, D.E.5
Mailman, R.B.6
Tropsha, A.7
-
14
-
-
0033002003
-
Strategies toward predicting peptide cellular permeability from computed molecular descriptors
-
Goodwin, J. T.; Mao, B.; Vidmar, T. J.; Conradi, R. A.; Burton, P. S. Strategies Toward Predicting Peptide Cellular Permeability From Computed Molecular Descriptors. J. Peptide Res. 1999, 53, 355-369.
-
(1999)
J. Peptide Res.
, vol.53
, pp. 355-369
-
-
Goodwin, J.T.1
Mao, B.2
Vidmar, T.J.3
Conradi, R.A.4
Burton, P.S.5
-
15
-
-
0032112107
-
Prediction of human intestinal absorption of drug compounds from molecular structure
-
Wessel, M. D.; Jurs, P. C.; Tolan, J. W.; Muskal, S. M. Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure. J. Chem. Inf. Comput. Sci. 1998, 38, 726-735.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 726-735
-
-
Wessel, M.D.1
Jurs, P.C.2
Tolan, J.W.3
Muskal, S.M.4
-
16
-
-
0032585545
-
Evaluation of dynamic polar molecular surface area as predictor of drug absorption; comparison with other computational and experimental predictors
-
Palm, K.; Luthman, K.; Ungell, A.; Strandlund, G.; Beigi, F.; Lundahl, P.; Artursson, P. Evaluation of Dynamic Polar Molecular Surface Area as Predictor of Drug Absorption; Comparison with Other Computational and Experimental Predictors. J. Med. Chem. 1998, 41, 5382-5392.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 5382-5392
-
-
Palm, K.1
Luthman, K.2
Ungell, A.3
Strandlund, G.4
Beigi, F.5
Lundahl, P.6
Artursson, P.7
-
17
-
-
0025015151
-
The structural basis of the mutagenicity of chemicals in salmonella typhimurium: The gene-tox data base
-
Klopman, G.; Frierson, M. R.; Rosenkranz, H. S. The Structural Basis of the Mutagenicity of Chemicals in Salmonella Typhimurium: The Gene-Tox Data Base. Mutat. Res. 1990, 228, 1-50.
-
(1990)
Mutat. Res.
, vol.228
, pp. 1-50
-
-
Klopman, G.1
Frierson, M.R.2
Rosenkranz, H.S.3
-
18
-
-
0032572819
-
Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
-
Ajay; Walters, W. P.; Murcko, M. A. Can We Learn To Distinguish Between "Drug-Like" and "Nondrug-Like" Molecules? J. Med. Chem. 1998, 41, 3314-3324.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3314-3324
-
-
Ajay1
Walters, W.P.2
Murcko, M.A.3
-
19
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski, J.; Kubinyi, H. A Scoring Scheme for Discriminating Between Drugs and Nondrugs. J. Med. Chem. 1998, 41, 3325-3329.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
20
-
-
0345098731
-
-
The Report and Recommendations of ECVAM Workshop 24
-
Dearden, J. C.; Barratt, M. D.; Benigni, R.; Bristol, D. W.; Combes, R. D.; Cronin, M. T. D.; Judson, P. N.; Payne, M. P.; Richard, A. M.; Tichy, M.; Worth, A. P.; Yourick, J. J. The Development and Validation of Expert Systems for Predicting Toxicity. The Report and Recommendations of ECVAM Workshop 24. http://www.jhsph.edu/̃altweb/science/pubs/ECVAM/ecvam24.htm.
-
The Development and Validation of Expert Systems for Predicting Toxicity
-
-
Dearden, J.C.1
Barratt, M.D.2
Benigni, R.3
Bristol, D.W.4
Combes, R.D.5
Cronin, M.T.D.6
Judson, P.N.7
Payne, M.P.8
Richard, A.M.9
Tichy, M.10
Worth, A.P.11
Yourick, J.J.12
-
22
-
-
0004276018
-
-
Taylor & Francis; Washington, DC
-
Devillers, J. Comparative QSAR; Taylor & Francis; Washington, DC, 1998.
-
(1998)
Comparative QSAR
-
-
Devillers, J.1
-
23
-
-
0035292795
-
Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening
-
Bajorath, J. Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening. J. Chem. Inf. Comput. Sci. 2001, 41, 233-245.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 233-245
-
-
Bajorath, J.1
-
24
-
-
0023751431
-
Comparative molecular field analysis (CoMFA). 1. Effect of 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 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. III1
Patterson, D.E.2
Bunce, J.D.3
-
25
-
-
0032619434
-
Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands
-
Gao, H.; Williams, C.; Labute, P.; Bajorath, J. Binary quantitative structure-activity relationship (QSAR) analysis of estrogen receptor ligands. J. Chem. Inf. Comput. Sci. 1999, 39, 164-168.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 164-168
-
-
Gao, H.1
Williams, C.2
Labute, P.3
Bajorath, J.4
-
26
-
-
0000378338
-
Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
-
Zheng, W.; Tropsha, A. Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle. J. Chem. Inf. Comput. Sci. 2000, 40, 185-194.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 185-194
-
-
Zheng, W.1
Tropsha, A.2
-
27
-
-
0033602543
-
Diversity analysis of 14156 molecules tested by the national cancer institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE
-
Klopman, G.; Tu, M. Diversity Analysis of 14156 Molecules Tested by the National Cancer Institute for Anti-HIV Activity Using the Quantitative Structure-Activity Relational Expert System MCASE. J. Med. Chem. 1999, 42, 992-998.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 992-998
-
-
Klopman, G.1
Tu, M.2
-
28
-
-
0001010920
-
LeadScope: Software for exploring large sets of screening data
-
Roberts, G.; Myatt, G. J.; Johnson, W. P.; Cross, K. P.: Blower, P. E. LeadScope: Software for Exploring Large Sets of Screening Data. J. Chem. Inf. Comput. Sci. 2000, 40, 1302-1314.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1302-1314
-
-
Roberts, G.1
Myatt, G.J.2
Johnson, W.P.3
Cross, K.P.4
Blower, P.E.5
-
29
-
-
0036489458
-
On combining recursive partitioning and simulated annealing to detect groups of biologically active compounds
-
Blower, P.; Fligner, M.; Verducci, J.; Bjoraker, J. On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds. J. Chem. Inf. Comput. Sci. 2002, 42, 393-404.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 393-404
-
-
Blower, P.1
Fligner, M.2
Verducci, J.3
Bjoraker, J.4
-
30
-
-
0345098728
-
-
For information regarding the ChemTK application, contact the author at dmiller@sageinformatics.com
-
For information regarding the ChemTK application, contact the author at dmiller@sageinformatics.com, or visit the Sage Informatics website at http://www.sageinformatics.com.
-
-
-
-
31
-
-
0345098730
-
-
Bethesda, MD
-
National Cancer Institute. Bethesda, MD, http://www.nci.nih.gov.
-
-
-
-
32
-
-
0000353230
-
The characterization of chemical structures using molecular properties. A Survey
-
Livingstone, D. J. The Characterization of Chemical Structures Using Molecular Properties. A Survey. J. Chem. Inf. Comput. Sci. 2000, 40, 195-209.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 195-209
-
-
Livingstone, D.J.1
-
33
-
-
0028550028
-
Chemical function queries for 3D database search
-
Greene, J.; Kahn. S.; Savoj, H.; Sprague, P.; Teig, S. Chemical Function Queries for 3D Database Search. J. Chem. Inf. Comput. Sci. 1994, 34, 1297-1308.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1297-1308
-
-
Greene, J.1
Kahn, S.2
Savoj, H.3
Sprague, P.4
Teig, S.5
-
34
-
-
0003802343
-
-
Wadsworth: Monterey, CA
-
Breiman, L.; Friedman, J. H.; Olshen, R. A.; Stone, C. J. Classification and Regression Trees; Wadsworth: Monterey, CA, 1984.
-
(1984)
Classification and Regression Trees
-
-
Breiman, L.1
Friedman, J.H.2
Olshen, R.A.3
Stone, C.J.4
-
36
-
-
0001180389
-
Ring perception using breadth-first search
-
Figueras, J. Ring Perception Using Breadth-First Search. J. Chem. Inf. Comput. Sci. 1996, 36, 986-991.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 986-991
-
-
Figueras, J.1
-
37
-
-
0000446756
-
A method for visualizing recurrent topological substructures in sets of active molecules
-
Sheridan, R. P.; Miller, M. D. A Method for Visualizing Recurrent Topological Substructures in Sets of Active Molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 915-924.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 915-924
-
-
Sheridan, R.P.1
Miller, M.D.2
-
38
-
-
0036708527
-
Analysis of large screening data sets via adaptively grown phylogenetic-like trees
-
in press
-
Nicolaou, C. A.; Tamura, S. Y.; Kelley, B. P.; Bassett, S. I.; Nutt, R. F. Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees. J. Chem. Inf. Comput. Sci. 2002, in press.
-
(2002)
J. Chem. Inf. Comput. Sci.
-
-
Nicolaou, C.A.1
Tamura, S.Y.2
Kelley, B.P.3
Bassett, S.I.4
Nutt, R.F.5
-
39
-
-
0031334221
-
Selection of relevant features and examples in machine learning
-
Slum, A. L.; Langley, P. Selection of Relevant Features and Examples in Machine Learning. Artificial Intelligence 1997, 97, 245-271.
-
(1997)
Artificial Intelligence
, vol.97
, pp. 245-271
-
-
Slum, A.L.1
Langley, P.2
-
41
-
-
5344244908
-
Chemical similarity searching
-
Willett, P.; Barnard, J. M.; Downs, G. M. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
42
-
-
0037068532
-
Do structurally similar molecules have similar biological activity?
-
Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do Structurally Similar Molecules Have Similar Biological Activity? J. Med. Chem. 2002, 45, 4350-4358.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 4350-4358
-
-
Martin, Y.C.1
Kofron, J.L.2
Traphagen, L.M.3
-
43
-
-
0001475541
-
Binary formal inference-based recursive modeling using multiple atom and physiochemical property class pair and torsion descriptors as decision criteria
-
Cho, S. J.; Shen, C. F.; Hermsmeier, M. A. Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physiochemical Property Class Pair and Torsion Descriptors as Decision Criteria. J. Chem. Inf. Comput. Sci. 2000, 40, 668-680.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 668-680
-
-
Cho, S.J.1
Shen, C.F.2
Hermsmeier, M.A.3
-
44
-
-
0037030647
-
Evaluation of a novel shape-based computational filter for lead evolution: Application to thrombin inhibitors
-
Srinivasan, J.; Castellino, A.; Bradley, E. K.; Eksterowicz, J. E.; Grootenhuis, P. D. J.: Putta, S.; Stanton, R. V. Evaluation of a Novel Shape-Based Computational Filter for Lead Evolution: Application to Thrombin Inhibitors. J. Med. Chem. 2002, 45, 2494-2500.
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2494-2500
-
-
Srinivasan, J.1
Castellino, A.2
Bradley, E.K.3
Eksterowicz, J.E.4
Grootenhuis, P.D.J.5
Putta, S.6
Stanton, R.V.7
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