-
1
-
-
10344230435
-
Molecular Similarity: A Key Technique in Molecular Informatics
-
Bender, A.; Glen, R. B. Molecular Similarity: A Key Technique in Molecular Informatics Org. Biomol. Chem. 2004, 2, 3204-3218
-
(2004)
Org. Biomol. Chem.
, vol.2
, pp. 3204-3218
-
-
Bender, A.1
Glen, R.B.2
-
2
-
-
84899507259
-
Molecular Similarity Analysis
-
In; Bajorath, J. John Wiley and Sons: Hoboken, NJ, in press.
-
Medina-Franco, J. L.; Maggiora, G. M. Molecular Similarity Analysis. In Chemoinformatics for Drug Discovery; Bajorath, J., Ed.; John Wiley and Sons: Hoboken, NJ, in press.
-
Chemoinformatics for Drug Discovery
-
-
Medina-Franco, J.L.1
Maggiora, G.M.2
-
3
-
-
0000166488
-
Similarity and Dissimilarity: A Medicinal Chemist's View
-
Kubinyi, H. Similarity and Dissimilarity: A Medicinal Chemist's View Perspect. Drug Discovery Des. 1998, 9-11, 225-232
-
(1998)
Perspect. Drug Discovery Des.
, vol.911
, pp. 225-232
-
-
Kubinyi, H.1
-
4
-
-
33847207834
-
Molecular Similarity Analysis in Virtual Screening: Foundations, Limitations and Novel Approaches
-
Eckert, H.; Bajorath, J. Molecular Similarity Analysis in Virtual Screening: Foundations, Limitations and Novel Approaches Drug Discovery Today 2007, 12, 225-233
-
(2007)
Drug Discovery Today
, vol.12
, pp. 225-233
-
-
Eckert, H.1
Bajorath, J.2
-
5
-
-
65549108234
-
Virtual Screening-What Does It give Us?
-
Koeppen, H. Virtual Screening-What Does It give Us? Curr. Opin. Drug Discovery Dev. 2009, 12, 397-407
-
(2009)
Curr. Opin. Drug Discovery Dev.
, vol.12
, pp. 397-407
-
-
Koeppen, H.1
-
6
-
-
33751246188
-
Similarity-Based Virtual Screening Using 2D Fingerprints
-
Willett, P. Similarity-Based Virtual Screening Using 2D Fingerprints Drug Discovery Today 2006, 11, 1046-1053
-
(2006)
Drug Discovery Today
, vol.11
, pp. 1046-1053
-
-
Willett, P.1
-
9
-
-
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, 1535-1535
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 1535-1535
-
-
Maggiora, G.M.1
-
10
-
-
84859179256
-
Exploring Activity Cliffs in Medicinal Chemistry
-
Stumpfe, D.; Bajorath, J. Exploring Activity Cliffs in Medicinal Chemistry J. Med. Chem. 2012, 55, 2932-2942
-
(2012)
J. Med. Chem.
, vol.55
, pp. 2932-2942
-
-
Stumpfe, D.1
Bajorath, J.2
-
11
-
-
84892612846
-
Recent Progress in Understanding Activity Cliffs and their Utility in Medicinal Chemistry
-
[Online early access]. DOI: 10.1021/jm401120g. Published Online: Aug 27.
-
Stumpfe, D.; Hu, Y.; Dimova, D.; Bajorath, J. Recent Progress in Understanding Activity Cliffs and their Utility in Medicinal Chemistry. J. Med. Chem. [Online early access]. DOI: 10.1021/jm401120g. Published Online: Aug 27, 2013.
-
(2013)
J. Med. Chem.
-
-
Stumpfe, D.1
Hu, Y.2
Dimova, D.3
Bajorath, J.4
-
12
-
-
0036663707
-
Maximum Common Subgraph Isomorphism Algorithms for the Matching of Chemical Structures
-
Raymond, J. W.; Willett, P. Maximum Common Subgraph Isomorphism Algorithms for the Matching of Chemical Structures J. Comput.-Aided Mol. Des. 2002, 16, 521-533
-
(2002)
J. Comput.-Aided Mol. Des.
, vol.16
, pp. 521-533
-
-
Raymond, J.W.1
Willett, P.2
-
13
-
-
84880519466
-
-
Accelrys: San Diego, CA.
-
MACCS Structural Keys; Accelrys: San Diego, CA.
-
MACCS Structural Keys
-
-
-
14
-
-
77952772341
-
Extended-Connectivity Fingerprints
-
Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints J. Chem. Inf. Model. 2010, 50, 742-754
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
16
-
-
14944348527
-
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein-Protein Interaction
-
Rush, T. S.; Grant, J. A.; Mosyak, L.; Nicholls, A. A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein-Protein Interaction J. Med. Chem. 2005, 48, 1489-1495
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1489-1495
-
-
Rush, T.S.1
Grant, J.A.2
Mosyak, L.3
Nicholls, A.4
-
17
-
-
5244364312
-
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
-
Brown, R. D.; Martin, Y. C. The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding J. Chem. Inf. Model. 1997, 37, 1-9
-
(1997)
J. Chem. Inf. Model.
, vol.37
, pp. 1-9
-
-
Brown, R.D.1
Martin, Y.C.2
-
18
-
-
34547673017
-
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
-
McGaughey, G. B.; Sheridan, R. P.; Bayly, C. I.; Culberson, J. C.; Kreatsoulas, C.; Lindsley, S.; Maiorov, V.; Truchon, J.-F.; Cornell, W. D. Comparison of Topological, Shape, and Docking Methods in Virtual Screening J. Chem. Inf. Model. 2007, 47, 1504-1519
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 1504-1519
-
-
McGaughey, G.B.1
Sheridan, R.P.2
Bayly, C.I.3
Culberson, J.C.4
Kreatsoulas, C.5
Lindsley, S.6
Maiorov, V.7
Truchon, J.-F.8
Cornell, W.D.9
-
19
-
-
12244275244
-
Biological Spectra Analysis: Linking Biological Activity Profiles to Molecular Structure
-
Fliri, A.; Loging, W.; Thadeio, P. F; Volkmann, R. Biological Spectra Analysis: Linking Biological Activity Profiles to Molecular Structure Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 261-266
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.102
, pp. 261-266
-
-
Fliri, A.1
Loging, W.2
Thadeio, P.F.3
Volkmann, R.4
-
20
-
-
84865227014
-
Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity
-
Petrone, P. M.; Simms, B.; Nigsch, F.; Lounkine, E.; Kuthukian, P.; Cornett, A.; Deng, Z.; Davies, J. W.; Jenkins, J. L.; Glick, M. Rethinking Molecular Similarity: Comparing Compounds on the Basis of Biological Activity ACS Chem. Biol. 2012, 7, 1399-1409
-
(2012)
ACS Chem. Biol.
, vol.7
, pp. 1399-1409
-
-
Petrone, P.M.1
Simms, B.2
Nigsch, F.3
Lounkine, E.4
Kuthukian, P.5
Cornett, A.6
Deng, Z.7
Davies, J.W.8
Jenkins, J.L.9
Glick, M.10
-
21
-
-
84879892154
-
Compound Promiscuity: What Can We Learn from Current Data?
-
Hu, Y.; Bajorath, J. Compound Promiscuity: What Can We Learn from Current Data? Drug Discovery Today 2013, 18, 644-650
-
(2013)
Drug Discovery Today
, vol.18
, pp. 644-650
-
-
Hu, Y.1
Bajorath, J.2
-
24
-
-
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
-
26
-
-
0042700257
-
Development of a Method for Evaluating Drug-likeness and Ease of Synthesis Using a Dataset in Which Compounds Are Assigned Scores Based on Chemists' Intuition
-
Takaoka, Y.; Endo, Y.; Yamanobe, S.; Kakinuma, H.; Okubo, T.; Shimazaki, Y.; Ota, T.; Sumiya, S.; Yoshikawa, K. Development of a Method for Evaluating Drug-likeness and Ease of Synthesis Using a Dataset in Which Compounds Are Assigned Scores Based on Chemists' Intuition J. Chem. Inf. Comput. Sci. 2003, 43, 1269-1275
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1269-1275
-
-
Takaoka, Y.1
Endo, Y.2
Yamanobe, S.3
Kakinuma, H.4
Okubo, T.5
Shimazaki, Y.6
Ota, T.7
Sumiya, S.8
Yoshikawa, K.9
-
27
-
-
4544338170
-
Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
-
Lajiness, M. S.; Maggiora, G. M.; Shanmugasundaram, V. Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds J. Med. Chem. 2004, 47, 4891-4896
-
(2004)
J. Med. Chem.
, vol.47
, pp. 4891-4896
-
-
Lajiness, M.S.1
Maggiora, G.M.2
Shanmugasundaram, V.3
-
28
-
-
84869744217
-
Inside the Mind of a Medicinal Chemist: The Role of Human Bias in Compound Prioritization during Drug Discovery
-
Kutchukian, P. S.; Vasilyeva, N. Y.; Xu, J.; Lindvall, M. K.; Dillon, M. P.; Glick, M.; Cooley, J. D.; Brooijmans, N. Inside the Mind of a Medicinal Chemist: The Role of Human Bias in Compound Prioritization during Drug Discovery PLoS One 2012, 7, e48476
-
(2012)
PLoS One
, vol.7
, pp. 48476
-
-
Kutchukian, P.S.1
Vasilyeva, N.Y.2
Xu, J.3
Lindvall, M.K.4
Dillon, M.P.5
Glick, M.6
Cooley, J.D.7
Brooijmans, N.8
-
29
-
-
0037389701
-
Neural Networks as Data Mining Tools in Drug Design
-
Gasteiger, J.; Teckentrup, A.; Terfloth, L.; Spycher, S. Neural Networks as Data Mining Tools in Drug Design J. Phys. Org. Chem. 2003, 16, 232-245
-
(2003)
J. Phys. Org. Chem.
, vol.16
, pp. 232-245
-
-
Gasteiger, J.1
Teckentrup, A.2
Terfloth, L.3
Spycher, S.4
-
30
-
-
27144489164
-
A Tutorial on Support Vector Machines for Pattern Recognition
-
Burges, C. J. C. A Tutorial on Support Vector Machines for Pattern Recognition Data Min. Knowl. Discovery 1998, 2, 121-167
-
(1998)
Data Min. Knowl. Discovery
, vol.2
, pp. 121-167
-
-
Burges, C.J.C.1
-
31
-
-
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 III, A.1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
32
-
-
33845740308
-
Emerging Chemical Patterns: A New Methodology for Molecular Classification and Compound Selection
-
Auer, J.; Bajorath, J. Emerging Chemical Patterns: A New Methodology for Molecular Classification and Compound Selection J. Chem. Inf. Model. 2006, 46, 2502-2514
-
(2006)
J. Chem. Inf. Model.
, vol.46
, pp. 2502-2514
-
-
Auer, J.1
Bajorath, J.2
-
33
-
-
33750246645
-
-
IBM Corporation: Armonk, NY, Nov 17.
-
Tanimoto, T. T. IBM Internal Report; IBM Corporation: Armonk, NY, Nov 17, 1957.
-
(1957)
IBM Internal Report
-
-
Tanimoto, T.T.1
-
34
-
-
58149411184
-
Features of Similarity
-
Tversky, A. Features of Similarity Psychol. Rev. 1977, 84, 327-352
-
(1977)
Psychol. Rev.
, vol.84
, pp. 327-352
-
-
Tversky, A.1
-
35
-
-
0001232509
-
On the Properties of Bit String-Based Measures of Chemical Similarity
-
Flower, D. R. On the Properties of Bit String-Based Measures of Chemical Similarity J. Chem. Comput. Sci. 1998, 38, 379-386
-
(1998)
J. Chem. Comput. Sci.
, vol.38
, pp. 379-386
-
-
Flower, D.R.1
-
36
-
-
39449090192
-
Apparent Asymmetry in Fingerprint Similarity Searching Is a Direct Consequence of Differences in Bit Densities and Molecular Size
-
Wang, Y.; Eckert, H.; Bajorath, J. Apparent Asymmetry in Fingerprint Similarity Searching Is a Direct Consequence of Differences in Bit Densities and Molecular Size ChemMedChem 2007, 2, 1037-1042
-
(2007)
ChemMedChem
, vol.2
, pp. 1037-1042
-
-
Wang, Y.1
Eckert, H.2
Bajorath, J.3
-
37
-
-
0036567220
-
A Modification of the Jaccard-Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings
-
Fligner, M.; Verducci, J.; Blower, P. A Modification of the Jaccard-Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings Technometrics 2002, 44, 110-119
-
(2002)
Technometrics
, vol.44
, pp. 110-119
-
-
Fligner, M.1
Verducci, J.2
Blower, P.3
-
38
-
-
77949785840
-
Advanced Fingerprint Methods for Similarity Searching: Balancing Molecular Size Effects
-
Wang, Y.; Bajorath, J. Advanced Fingerprint Methods for Similarity Searching: Balancing Molecular Size Effects Comb. Chem. High Throughput Screening 2010, 13, 220-228
-
(2010)
Comb. Chem. High Throughput Screening
, vol.13
, pp. 220-228
-
-
Wang, Y.1
Bajorath, J.2
-
39
-
-
77953106422
-
Rendering Conventional Molecular Fingerprints for Virtual Screening Independent of Molecular Complexity and Size Effects
-
Nisius, B.; Bajorath, J. Rendering Conventional Molecular Fingerprints for Virtual Screening Independent of Molecular Complexity and Size Effects ChemMedChem 2010, 5, 859-868
-
(2010)
ChemMedChem
, vol.5
, pp. 859-868
-
-
Nisius, B.1
Bajorath, J.2
-
41
-
-
41349120708
-
What Are the Differences between Long-Term, Short-Term, and Working Memory?
-
Cowan, N. What Are the Differences between Long-Term, Short-Term, and Working Memory? Prog. Brain Res. 2008, 169, 323-338
-
(2008)
Prog. Brain Res.
, vol.169
, pp. 323-338
-
-
Cowan, N.1
-
42
-
-
84855291332
-
Similarity-Based Asymmetries in Perceptual Matching
-
Hodgetts, C. J.; Hahn, U. Similarity-Based Asymmetries in Perceptual Matching Acta Psychol. 2012, 139, 291-299
-
(2012)
Acta Psychol.
, vol.139
, pp. 291-299
-
-
Hodgetts, C.J.1
Hahn, U.2
-
43
-
-
0029783934
-
Neighborhood Behavior-A Useful Concept for Validation of Molecular Diversity Descriptors
-
Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood Behavior-A Useful Concept for Validation of Molecular Diversity Descriptors J. Med. Chem. 1996, 39, 3049-3059
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
44
-
-
0037068532
-
Do Structurally Similar Compounds Have Similar Biological Activity?
-
Martin, Y. C.; Kofron, J. L.; Traphagen, L. M. Do Structurally Similar Compounds 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
-
45
-
-
84864199587
-
ZINC: A Free Tool to Discover Chemistry for Biology
-
Irwin, J. J.; Sterling, T.; Mysinger, M. M.; Bolstad, E. S.; Coleman, R. G. ZINC: A Free Tool To Discover Chemistry for Biology J. Chem. Inf. Model. 2012, 52, 1757-1768
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 1757-1768
-
-
Irwin, J.J.1
Sterling, T.2
Mysinger, M.M.3
Bolstad, E.S.4
Coleman, R.G.5
-
46
-
-
84855757480
-
-
Chemical Computing Group Inc. Montreal, Quebec, Canada.
-
Molecular Operating Environment (MOE); Chemical Computing Group Inc.: Montreal, Quebec, Canada.
-
Molecular Operating Environment (MOE)
-
-
-
47
-
-
84862192766
-
ChEMBL: A Large-Scale Bioactivity Database for Drug Discovery
-
Gaulton, A.; Bellis, L. J.; Bento, A. P.; Chambers, J.; Davies, M.; Hersey, A.; Light, Y.; McGlinchey, S.; Michalovich, D.; Al-Lazikani, B.; Overington, J. P. ChEMBL: A Large-Scale Bioactivity Database for Drug Discovery Nucleic Acids Res. 2011, 40, D1100-D1107
-
(2011)
Nucleic Acids Res.
, vol.40
-
-
Gaulton, A.1
Bellis, L.J.2
Bento, A.P.3
Chambers, J.4
Davies, M.5
Hersey, A.6
Light, Y.7
McGlinchey, S.8
Michalovich, D.9
Al-Lazikani, B.10
Overington, J.P.11
-
48
-
-
78649358317
-
How Similar Are Those Molecules after All? Use Two Descriptors and You Will Have Three Different Answers
-
Bender, A. How Similar Are Those Molecules After All? Use Two Descriptors and You Will Have Three Different Answers Expert Opin. Drug Discovery 2010, 5, 1141-1151
-
(2010)
Expert Opin. Drug Discovery
, vol.5
, pp. 1141-1151
-
-
Bender, A.1
-
49
-
-
34447515227
-
Similarity Searching: When Is Complexity Justified?
-
Sheridan, R. P. Similarity Searching: When Is Complexity Justified? Expert Opin. Drug Discovery 2007, 2, 423-430
-
(2007)
Expert Opin. Drug Discovery
, vol.2
, pp. 423-430
-
-
Sheridan, R.P.1
-
50
-
-
84873681137
-
Combinations of Similarity Rankings Using Data Fusion
-
Willett, P. Combinations of Similarity Rankings Using Data Fusion J. Chem. Inf. Model. 2013, 53, 1-10
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 1-10
-
-
Willett, P.1
-
51
-
-
0035003352
-
3-D Pharmacophores in Drug Discovery
-
Mason, J. S.; Good, A. C.; Martin, E. J. 3-D Pharmacophores in Drug Discovery Curr. Pharm. Des. 2001, 7, 567-597
-
(2001)
Curr. Pharm. Des.
, vol.7
, pp. 567-597
-
-
Mason, J.S.1
Good, A.C.2
Martin, E.J.3
-
52
-
-
33646493006
-
Scaffold-Hopping Potential of Ligand-Based Similarity Concepts
-
Renner, S.; Schneider, G. Scaffold-Hopping Potential of Ligand-Based Similarity Concepts ChemMedChem 2006, 1, 181-185
-
(2006)
ChemMedChem
, vol.1
, pp. 181-185
-
-
Renner, S.1
Schneider, G.2
-
53
-
-
77955401026
-
Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
-
Vogt, M.; Stumpfe, D.; Geppert, H.; Bajorath, J. Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening J. Med. Chem. 2010, 53, 5707-5715
-
(2010)
J. Med. Chem.
, vol.53
, pp. 5707-5715
-
-
Vogt, M.1
Stumpfe, D.2
Geppert, H.3
Bajorath, J.4
-
54
-
-
77956905367
-
Targeting Multi-Functional Proteins by Virtual Screening: Structurally Diverse Cytohesin Inhibitors with Differentiated Biological Functions
-
Stumpfe, D.; Bill, A.; Novak, N.; Loch, G.; Blockus, H.; Geppert, H.; Becker, T.; Hoch, M.; Schmitz, A.; Kolanus, W.; Famulok, M.; Bajorath, J. Targeting Multi-Functional Proteins by Virtual Screening: Structurally Diverse Cytohesin Inhibitors with Differentiated Biological Functions ACS Chem. Biol. 2010, 5, 839-849
-
(2010)
ACS Chem. Biol.
, vol.5
, pp. 839-849
-
-
Stumpfe, D.1
Bill, A.2
Novak, N.3
Loch, G.4
Blockus, H.5
Geppert, H.6
Becker, T.7
Hoch, M.8
Schmitz, A.9
Kolanus, W.10
Famulok, M.11
Bajorath, J.12
-
55
-
-
34447335816
-
Guanine Nucleotide Exchange Factors of the Cytohesin Family and Their Roles in Signal Transduction
-
Kolanus, W. Guanine Nucleotide Exchange Factors of the Cytohesin Family and Their Roles in Signal Transduction Immunol. Rev. 2007, 218, 102-113
-
(2007)
Immunol. Rev.
, vol.218
, pp. 102-113
-
-
Kolanus, W.1
-
56
-
-
84884546172
-
Quantifying the Fingerprint Descriptor Dependence of Structure-Activity Relationship Information on a Large Scale
-
Dimova, D.; Stumpfe, D.; Bajorath, J. Quantifying the Fingerprint Descriptor Dependence of Structure-Activity Relationship Information on a Large Scale J. Chem. Inf. Model. 2013, 53, 2275-2281
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 2275-2281
-
-
Dimova, D.1
Stumpfe, D.2
Bajorath, J.3
-
57
-
-
0002046725
-
Dissimilarity-Based Compound Selection Techniques
-
Lajiness, M. S. Dissimilarity-Based Compound Selection Techniques Perspect. Drug Discovery Des. 1997, 7-8, 65-84
-
(1997)
Perspect. Drug Discovery Des.
, vol.78
, pp. 65-84
-
-
Lajiness, M.S.1
-
59
-
-
0002851282
-
The evolution of the concept of molecular similarity
-
Johnson, M., Maggiora, G. M., Eds.; John Wiley & Sons: New York
-
Rouvray, D. H. The Evolution of the Concept of Molecular Similarity. In Concepts and Applications of Molecular Similarity; Johnson, M., Maggiora, G. M., Eds.; John Wiley & Sons: New York, 1990; pp 15-42.
-
(1990)
Concepts and Applications of Molecular Similarity
, pp. 15-42
-
-
Rouvray, D.H.1
-
60
-
-
79955027927
-
Global assessment of scaffold hopping potential for current pharmaceutical targets
-
Hu, Y.; Bajorath, J. Global Assessment of Scaffold Hopping Potential for Current Pharmaceutical Targets. Med. Chem. Commun. 2010, 1, 339-344.
-
(2010)
Med. Chem. Commun.
, vol.1
, pp. 339-344
-
-
Hu, Y.1
Bajorath, J.2
-
61
-
-
44449162145
-
A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS
-
Moffat, K.; Gillet, V. J.; Whittle, M.; Bravi, G.; Leach, A. R. A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. J. Chem. Inf. Model. 2008, 48, 719-729.
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 719-729
-
-
Moffat, K.1
Gillet, V.J.2
Whittle, M.3
Bravi, G.4
Leach, A.R.5
-
62
-
-
77958056046
-
Modeling approaches for ligand-based 3D similarity
-
Tresadern, G.; Bemporad, D. Modeling Approaches for Ligand-Based 3D Similarity. Future Med. Chem. 2010, 2, 1547-1561.
-
(2010)
Future Med. Chem.
, vol.2
, pp. 1547-1561
-
-
Tresadern, G.1
Bemporad, D.2
-
63
-
-
78649844432
-
Activity landscape representations for structure-activity relationship analysis
-
Wassermann, A. M.; Wawer, M.; Bajorath, J. Activity Landscape Representations for Structure-Activity Relationship Analysis. J. Med. Chem. 2010, 53, 8209-8223.
-
(2010)
J. Med. Chem.
, vol.53
, pp. 8209-8223
-
-
Wassermann, A.M.1
Wawer, M.2
Bajorath, J.3
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