-
1
-
-
67651033682
-
Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity
-
Sukuru, S. C.; Jenkins, J. L.; Beckwith, R. E.; Scheiber, J.; Bender, A.; Mikhailov, D.; Davies, J. W.; Glick, M. Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity J. Biomol. Screen. 2009, 14 (6) 690-699
-
(2009)
J. Biomol. Screen.
, vol.14
, Issue.6
, pp. 690-699
-
-
Sukuru, S.C.1
Jenkins, J.L.2
Beckwith, R.E.3
Scheiber, J.4
Bender, A.5
Mikhailov, D.6
Davies, J.W.7
Glick, M.8
-
2
-
-
12444322042
-
Assessment of chemical libraries for their druggability
-
DOI 10.1016/j.compbiolchem.2004.11.003, PII S1476927104001100
-
Sirois, S.; Hatzakis, G.; Wei, D.; Du, Q.; Chou, K. C. Assessment of chemical libraries for their druggability Comput. Biol. Chem. 2005, 29 (1) 55-67 (Pubitemid 40146367)
-
(2005)
Computational Biology and Chemistry
, vol.29
, Issue.1
, pp. 55-67
-
-
Sirois, S.1
Hatzakis, G.2
Wei, D.3
Du, Q.4
Chou, K.-C.5
-
3
-
-
33749628876
-
Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers
-
DOI 10.1007/s11030-006-9033-5
-
Monge, A.; Arrault, A.; Marot, C.; Morin-Allory, L. Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers Mol. Diversity 2006, 10 (3) 389-403 (Pubitemid 44546690)
-
(2006)
Molecular Diversity
, vol.10
, Issue.3
, pp. 389-403
-
-
Monge, A.1
Arrault, A.2
Marot, C.3
Morin-Allory, L.4
-
4
-
-
53249084468
-
Collections of compounds: How to deal with them?
-
Dubois, J.; Bourg, S.; Vrain, C.; Morin-Allory, L. Collections of compounds: How to deal with them? Curr. Comput.-Aided Drug Des. 2008, 4 (3) 156-168
-
(2008)
Curr. Comput.-Aided Drug Des.
, vol.4
, Issue.3
, pp. 156-168
-
-
Dubois, J.1
Bourg, S.2
Vrain, C.3
Morin-Allory, L.4
-
5
-
-
65249097454
-
Visualization of the chemical space in drug discovery
-
Medina-Franco, J. L.; Martinez-Mayorga, K.; Giulianotti, M. A.; Houghten, R. A.; Pinilla, C. Visualization of the chemical space in drug discovery Curr. Comput.-Aided Drug Des. 2008, 4 (4) 322-333
-
(2008)
Curr. Comput.-Aided Drug Des.
, vol.4
, Issue.4
, pp. 322-333
-
-
Medina-Franco, J.L.1
Martinez-Mayorga, K.2
Giulianotti, M.A.3
Houghten, R.A.4
Pinilla, C.5
-
6
-
-
80051986700
-
Visual characterization and diversity quantification of chemical libraries: 1. Creation of delimited reference chemical subspaces
-
Le Guilloux, V.; Colliandre, L.; Bourg, S.; Guenegou, G.; Dubois-Chevalier, J.; Morin-Allory, L. Visual characterization and diversity quantification of chemical libraries: 1. Creation of delimited reference chemical subspaces J. Chem. Inf. Model. 2011, 51 (8) 1762-1774
-
(2011)
J. Chem. Inf. Model.
, vol.51
, Issue.8
, pp. 1762-1774
-
-
Le Guilloux, V.1
Colliandre, L.2
Bourg, S.3
Guenegou, G.4
Dubois-Chevalier, J.5
Morin-Allory, L.6
-
8
-
-
0029610459
-
A fast algorithm for selecting sets of dissimilar molecules from large chemical databases
-
DOI 10.1002/qsar.19950140602
-
Holliday, J. D.; Ranade, S. S.; Willett, P. A fast algorithm for selecting sets of dissimilar molecules from large chemical databases Quant. Struct.-Act. Relat. 1995, 14 (6) 501-506 (Pubitemid 26029160)
-
(1995)
Quantitative Structure-Activity Relationships
, vol.14
, Issue.6
, pp. 501-506
-
-
Holliday, J.D.1
Ranade, S.S.2
Willett, P.3
-
9
-
-
0034463370
-
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
-
DOI 10.1016/S1093-3263(00)00071-1
-
Waldman, M.; Li, H.; Hassan, M. Novel algorithms for the optimization of molecular diversity of combinatorial libraries. J. Mol. Graphics Modell. 2000, 18 (4-5), 412-426, 533-536. (Pubitemid 32092088)
-
(2000)
Journal of Molecular Graphics and Modelling
, vol.18
, Issue.4-5
, pp. 412-426
-
-
Waldman, M.1
Li, H.2
Hassan, M.3
-
10
-
-
0035871891
-
Multidimensional scaling and visualization of large molecular similarity tables
-
DOI 10.1002/1096-987X(20010415)22:5<488::AID-JCC1020>3.0.CO;2-4
-
Agrafiotis, D. K.; Rassokhin, D. N.; Lobanov, V. S. Multidimensional scaling and visualization of large molecular similarity tables J. Comput. Chem. 2001, 22 (5) 488-500 (Pubitemid 32291685)
-
(2001)
Journal of Computational Chemistry
, vol.22
, Issue.5
, pp. 488-500
-
-
Agrafiotis, D.K.1
Rassokhin, D.N.2
Lobanov, V.S.3
-
11
-
-
35248821385
-
Cell-integral-diversity criterion: A proposal for minimizing cluster artifact in cell-based selections
-
DOI 10.1021/ci600433c
-
Rabal, O.; Pascual, R.; Borrell, J.; Teixido, J. Cell-integral-diversity criterion: A proposal for minimizing cluster artifact in cell-based selections J. Chem. Inf. Model. 2007, 47 (5) 1886-1896 (Pubitemid 47561136)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.5
, pp. 1886-1896
-
-
Rabal, O.1
Pascual, R.2
Borrell, J.I.3
Teixido, J.4
-
12
-
-
0034351502
-
Combinatorial library design for diversity, cost efficiency, and drug-like character
-
Brown, R. D.; Hassan, M.; Waldman, M. Combinatorial library design for diversity, cost efficiency, and drug-like character J. Mol. Graphics Modell. 2000, 18 (4-5) 427-437
-
(2000)
J. Mol. Graphics Modell.
, vol.18
, Issue.4-5
, pp. 427-437
-
-
Brown, R.D.1
Hassan, M.2
Waldman, M.3
-
13
-
-
0033630524
-
Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
-
Jamois, E. A.; Hassan, M.; Waldman, M. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets J. Chem. Inf. Comput. Sci. 1999, 40 (1) 63-70
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.40
, Issue.1
, pp. 63-70
-
-
Jamois, E.A.1
Hassan, M.2
Waldman, M.3
-
14
-
-
0033386157
-
Binning schemes for partition-based compound selection
-
DOI 10.1016/S1093-3263(99)00016-9, PII S1093326399000169
-
Bayley, M. J.; Willett, P. Binning schemes for partition-based compound selection J. Mol. Graphics Modell. 1999, 17 (1) 10-18 (Pubitemid 30029313)
-
(1999)
Journal of Molecular Graphics and Modelling
, vol.17
, Issue.1
, pp. 10-18
-
-
Bayley, M.J.1
Willett, P.2
-
15
-
-
0000454846
-
A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries
-
DOI 10.1021/ci000091j
-
Agrafiotis, D. K. A constant time algorithm for estimating the diversity of large chemical libraries J. Chem. Inf. Comput. Sci. 2001, 41 (1) 159-167 (Pubitemid 33645685)
-
(2001)
Journal of Chemical Information and Computer Sciences
, vol.41
, Issue.1
, pp. 159-167
-
-
Agrafiotis, D.K.1
-
16
-
-
0141726877
-
A 'Rule of Three' for fragment-based lead discovery?
-
DOI 10.1016/S1359-6446(03)02831-9, PII S1359644603028319
-
Congreve, M.; Carr, R.; Murray, C.; Jhoti, H. A "rule of three" for fragment-based lead discovery? Drug Discovery Today 2003, 8 (19) 876-877 (Pubitemid 37194496)
-
(2003)
Drug Discovery Today
, vol.8
, Issue.19
, pp. 876-877
-
-
Congreve, M.1
Carr, R.2
Murray, C.3
Jhoti, H.4
-
17
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
DOI 10.1016/S0169-409X(96)00423-1, PII S0169409X96004231
-
Lipinski, C.; Lombardo, F.; Dominy, B.; Feeney, P. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug. Del. Rev. 1997, 23, 3-25 (Pubitemid 27046991)
-
(1997)
Advanced Drug Delivery Reviews
, vol.23
, Issue.1-3
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
18
-
-
84857546471
-
-
version 2009-10; Chemical Computing Group; Montreal, Quebec, Canada
-
MOE, version 2009-10; Chemical Computing Group; Montreal, Quebec, Canada
-
MOE
-
-
-
19
-
-
84857528445
-
-
Prestwick. (accessed January 15).
-
Prestwick. http://www.prestwickchemical.com/ (accessed January 15, 2011).
-
(2011)
-
-
-
20
-
-
84857591647
-
-
CMC. (accessed January 15).
-
CMC. http://www.akosgmbh.de/Symyx/software/databases/cmc-3d.htm (accessed January 15, 2011).
-
(2011)
-
-
-
21
-
-
84857576426
-
-
Chembridge. (accessed January 15).
-
Chembridge. http://www.chembridge.com (accessed January 15, 2011).
-
(2011)
-
-
-
22
-
-
84857591650
-
-
Pyxis. (accessed January 15).
-
Pyxis. https://www.chemonaut.com (accessed January 15, 2011).
-
(2011)
-
-
-
23
-
-
84857591651
-
-
EPAFHM. U.S. EPA Computational Toxicology Program. (accessed November 2).
-
EPAFHM. U.S. EPA Computational Toxicology Program. http://www.epa.gov/ ncct/dsstox/sdf-epafhm.html. (accessed November 2, 2010).
-
(2010)
-
-
-
24
-
-
0030981036
-
Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales Promelas)
-
Russom, C. L.; Bradbury, S. P.; Broderius, S. J.; Hammermeister, D. E.; Drummond, R. A. Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas) Environ. Toxicol. Chem. 1997, 16 (5) 948-967 (Pubitemid 27199705)
-
(1997)
Environmental Toxicology and Chemistry
, vol.16
, Issue.5
, pp. 948-967
-
-
Russom, C.L.1
Bradbury, S.P.2
Broderius, S.J.3
Hammermeister, D.E.4
Drummond, R.A.5
-
25
-
-
84857555436
-
-
DrugBank. (accessed January 15
-
DrugBank. http://www.drugbank.ca/ (accessed January 15, 2011).
-
(2011)
-
-
-
26
-
-
79960730867
-
Visualization of molecular fingerprints
-
Owen, J. R.; Nabney, I. T.; Medina-Franco, J. L.; Lopez-Vallejo, F. Visualization of molecular fingerprints J. Chem. Inf. Model. 2011, 51 (7) 1552-1563
-
(2011)
J. Chem. Inf. Model.
, vol.51
, Issue.7
, pp. 1552-1563
-
-
Owen, J.R.1
Nabney, I.T.2
Medina-Franco, J.L.3
Lopez-Vallejo, F.4
-
27
-
-
0000493839
-
Balancing representativeness against diversity using optimizable K-dissimilarity and hierarchical clustering
-
Clark, R. D.; Langton, W. J. Balancing representativeness against diversity using optimizable k-dissimilarity and hierarchical clustering J. Chem. Inf. Comput. Sci. 1998, 38 (6) 1079-1086 (Pubitemid 128591270)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.6
, pp. 1079-1086
-
-
Clark, R.D.1
Langton, W.J.2
-
28
-
-
0032632418
-
Molecular diversity and representativity in chemical databases
-
Bayada, D. M.; Hamersma, H.; van Geerestein, V. J. Molecular diversity and representativity in chemical databases J. Chem. Inf. Comput. Sci. 1999, 39 (1) 1-10
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, Issue.1
, pp. 1-10
-
-
Bayada, D.M.1
Hamersma, H.2
Van Geerestein, V.J.3
-
29
-
-
0030191461
-
Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds
-
Cummins, D. J.; Andrews, C. W.; Bentley, J. A.; Cory, M. Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds J. Chem. Inf. Comput. Sci. 1996, 36 (4) 750-763 (Pubitemid 126581727)
-
(1996)
Journal of Chemical Information and Computer Sciences
, vol.36
, Issue.4
, pp. 750-763
-
-
Cummins, D.J.1
Andrews, C.W.2
Bentley, J.A.3
Cory, M.4
-
30
-
-
0006128054
-
Lead discovery using Stochastic Cluster Analysis (SCA): A new method for clustering structurally similar compounds
-
Reynolds, C. H.; Druker, R.; Pfahler, L. B. Lead discovery using stochastic cluster analysis (SCA): A new method for clustering structurally similar compounds J. Chem. Inf. Comput. Sci. 1998, 38 (2) 305-312 (Pubitemid 128591250)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.2
, pp. 305-312
-
-
Reynolds, C.H.1
Druker, R.2
Pfahler, L.B.3
-
31
-
-
0037270104
-
Design and analysis of a combinatorial library of HEPT analogues: Comparison of selection methodologies and inspection of the actually covered chemical space
-
Pascual, R.; Mateu, M.; Gasteiger, J.; Borrell, J. I.; Teixido, J. Design and analysis of a combinatorial library of HEPT analogues: Comparison of selection methodologies and inspection of the actually covered chemical space J. Chem. Inf. Comput. Sci. 2003, 43 (1) 199-207
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, Issue.1
, pp. 199-207
-
-
Pascual, R.1
Mateu, M.2
Gasteiger, J.3
Borrell, J.I.4
Teixido, J.5
-
32
-
-
77952552641
-
Cheminformatics approaches to analyze diversity in compound screening libraries
-
Akella, L. B.; DeCaprio, D. Cheminformatics approaches to analyze diversity in compound screening libraries Curr. Opin. Chem. Biol. 2011, 14 (3) 325-330
-
(2011)
Curr. Opin. Chem. Biol.
, vol.14
, Issue.3
, pp. 325-330
-
-
Akella, L.B.1
Decaprio, D.2
-
33
-
-
78751650608
-
Application of Shannon-like diversity measures to cell-based chemistry spaces
-
Shanmugasundaram, V.; Maggiora, G. Application of Shannon-like diversity measures to cell-based chemistry spaces J. Math. Chem. 2011, 49 (2) 342-355
-
(2011)
J. Math. Chem.
, vol.49
, Issue.2
, pp. 342-355
-
-
Shanmugasundaram, V.1
Maggiora, G.2
-
34
-
-
79955792113
-
Atom type preferences, structural diversity, and property profiles of known drugs, leads, and nondrugs: A comparative assessment
-
Viswanadhan, V. N.; Rajesh, H.; Balaji, V. N. Atom type preferences, structural diversity, and property profiles of known drugs, leads, and nondrugs: A comparative assessment ACS Comb. Sci. 2011, 13 (3) 327-336
-
(2011)
ACS Comb. Sci.
, vol.13
, Issue.3
, pp. 327-336
-
-
Viswanadhan, V.N.1
Rajesh, H.2
Balaji, V.N.3
-
35
-
-
0029894013
-
The properties of known drugs. 1. Molecular frameworks
-
DOI 10.1021/jm9602928
-
Bemis, G. W.; Murcko, M. A. The properties of known drugs. 1. Molecular frameworks J. Med. Chem. 1996, 39 (15) 2887-2893 (Pubitemid 26251026)
-
(1996)
Journal of Medicinal Chemistry
, vol.39
, Issue.15
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
36
-
-
27744585251
-
An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier
-
In, Collier, H. Infonortics Ltd. Tetbury, U.K.
-
Stein, S. E.; Heller, S. R.; Tchekhovskoi, D. An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier. In 2003 International Chemical Information Conference, Collier, H., Ed.; Infonortics Ltd.: Tetbury, U.K., 2003; pp 131-143.
-
(2003)
2003 International Chemical Information Conference
, pp. 131-143
-
-
Stein, S.E.1
Heller, S.R.2
Tchekhovskoi, D.3
-
37
-
-
84857571483
-
-
1.03, IUPAC, 2010. (accessed January 15).
-
InChI, 1.03, IUPAC, 2010. http://www.iupac.org/inchi/ (accessed January 15, 2011).
-
(2011)
InChI
-
-
-
38
-
-
77952772341
-
Extended-connectivity fingerprints
-
Rogers, D.; Hahn, M. Extended-connectivity fingerprints J. Chem. Inf. Model. 2010, 50 (5) 742-754
-
(2010)
J. Chem. Inf. Model.
, vol.50
, Issue.5
, pp. 742-754
-
-
Rogers, D.1
Hahn, M.2
-
39
-
-
33646855259
-
-
student ed. Accelrys: San Diego, CA.
-
Pipeline Pilot, student ed.; Accelrys: San Diego, CA, 2010.
-
(2010)
Pipeline Pilot
-
-
-
40
-
-
2942700377
-
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
-
Hert, J.; Willett, P.; Wilton, D. J.; Acklin, P.; Azzaoui, K.; Jacoby, E.; Schuffenhauer, A. Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures J. Chem. Inf. Comput. Sci. 2004, 44 (3) 1177-1185
-
(2004)
J. Chem. Inf. Comput. Sci.
, vol.44
, Issue.3
, pp. 1177-1185
-
-
Hert, J.1
Willett, P.2
Wilton, D.J.3
Acklin, P.4
Azzaoui, K.5
Jacoby, E.6
Schuffenhauer, A.7
-
41
-
-
84857591653
-
-
Daylight Chemical Information Systems, Inc. PO Box 7737, Laguna Niguel, CA 92677, U.S.A.
-
Daylight Chemical Information Systems, Inc., PO Box 7737, Laguna Niguel, CA 92677, U.S.A.
-
-
-
-
42
-
-
84857591652
-
-
Accelrys, Inc. 10188 Telesis Court, Suite 100, San Diego, CA 92121, U.S.A.
-
Accelrys, Inc., 10188 Telesis Court, Suite 100, San Diego, CA 92121, U.S.A.
-
-
-
-
43
-
-
84856043672
-
A mathematical theory of communication
-
Shannon, C. E. A mathematical theory of communication Bell Syst. Tech. J. 1948, 27, 379-423
-
(1948)
Bell Syst. Tech. J.
, vol.27
, pp. 379-423
-
-
Shannon, C.E.1
-
44
-
-
84942747959
-
-
Springer: Berlin/Heidelberg: Vol.
-
Dash, M.; Liu, H.; Terano, T.; Chen, A. Feature Selection for Clustering: Knowledge Discovery and Data Mining. Current Issues and New Applications; Springer: Berlin/Heidelberg: 2000; Vol. 1805, pp 110-121.
-
(2000)
Feature Selection for Clustering: Knowledge Discovery and Data Mining. Current Issues and New Applications
, vol.1805
, pp. 110-121
-
-
Dash, M.1
Liu, H.2
Terano, T.3
Chen, A.4
-
45
-
-
0000228805
-
Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations
-
Godden, J. W.; Stahura, F. L.; Bajorath, J. Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations J. Chem. Inf. Comput. Sci. 2000, 40 (3) 796-800
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, Issue.3
, pp. 796-800
-
-
Godden, J.W.1
Stahura, F.L.2
Bajorath, J.3
-
46
-
-
0042171645
-
An information-theoretic approach to descriptor selection for database profiling and QSAR modeling
-
Godden, J. W.; Bajorath, J. An information-theoretic approach to descriptor selection for database profiling and QSAR modeling QSAR Comb. Sci. 2003, 22 (5) 487-497 (Pubitemid 36928899)
-
(2003)
QSAR and Combinatorial Science
, vol.22
, Issue.5
, pp. 487-497
-
-
Godden, J.W.1
Bajorath, J.2
-
47
-
-
0001457509
-
Some Methods for Classification and Analysis of Multivariate Observations
-
In, University of California Press: Berkeley, Vol.
-
MacQueen, J. B. Some Methods for Classification and Analysis of Multivariate Observations. In Proceedings of 5th Berkeley Symposium on Mathematical Statistics and Probability, University of California Press: Berkeley, 1967; Vol. 1, pp 281-297.
-
(1967)
Proceedings of 5th Berkeley Symposium on Mathematical Statistics and Probability
, vol.1
, pp. 281-297
-
-
MacQueen, J.B.1
-
48
-
-
23944436897
-
Automatic subspace clustering of high dimensional data
-
DOI 10.1007/s10618-005-1396-1
-
Agrawal, R.; Gehrke, J.; Gunopulos, D.; Raghavan, P. Automatic Subspace clustering of high dimensional data Data Min. Knowl. Discovery 2005, 11 (1) 5-33 (Pubitemid 41202921)
-
(2005)
Data Mining and Knowledge Discovery
, vol.11
, Issue.1
, pp. 5-33
-
-
Agrawal, R.1
Gehrke, J.2
Gunopulos, D.3
Raghavan, P.4
-
49
-
-
0034351492
-
Kolmogorov-Smirnov statistic and its application in library design
-
Rassokhin, D. N.; Agrafiotis, D. K. Kolmogorov-Smirnov statistic and its application in library design J. Mol. Graphics Modell. 2000, 18 (4-5) 368-382
-
(2000)
J. Mol. Graphics Modell.
, vol.18
, Issue.4-5
, pp. 368-382
-
-
Rassokhin, D.N.1
Agrafiotis, D.K.2
|