-
1
-
-
0001818323
-
Evaluation of the performance of dissimilarity selection methodology
-
Silpo, C.; Vittoria, A., Eds.; Leiden, Netherlands
-
Lajiness, M. Evaluation of the performance of dissimilarity selection methodology. In QSAR: Rational approaches to the design of bioactive compounds; Silpo, C.; Vittoria, A., Eds.; Leiden, Netherlands, 1991; pp. 201-204.
-
(1991)
QSAR: Rational Approaches to The Design of Bioactive Compounds
, pp. 201-204
-
-
Lajiness, M.1
-
4
-
-
84859179256
-
Exploring activity cliffs in medicinal chemistry
-
Stumpfe, D.; Bajorath, J. Exploring activity cliffs in medicinal chemistry. Journal of medicinal chemistry, 2012, 55, 2932-42.
-
(2012)
Journal of Medicinal Chemistry
, vol.55
, pp. 2932-2942
-
-
Stumpfe, D.1
Bajorath, J.2
-
5
-
-
0029783934
-
Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
-
Patterson, D.E.; Cramer, R.D., Ferguson, AM., Clark, R.D., Weinberger, L.E. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. Journal of medicinal chemistry, 1996, 39, 3049-59.
-
(1996)
Journal of Medicinal Chemistry
, 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
-
6
-
-
1042265247
-
Approaches to Measure Chemical Similarity- a Review
-
Nikolova, N.; Jaworska, J. Approaches to Measure Chemical Similarity- a Review. QSAR Combinatorial Science, 2003, 22, 1006-1026.
-
(2003)
QSAR Combinatorial Science
, vol.22
, pp. 1006-1026
-
-
Nikolova, N.1
Jaworska, J.2
-
7
-
-
55949109925
-
Toxmatch a chemical classification and activity prediction tool based on similarity measures
-
Gallegos-Saliner, A.; Poater, A.; Jeliazkova, N.; Patlewicz, G.; Worth, A.P. Toxmatch a chemical classification and activity prediction tool based on similarity measures. Regulatory toxicology and pharmacology RTP, 2008, 52, 77-84.
-
(2008)
Regulatory Toxicology and Pharmacology RTP
, vol.52
, pp. 77-84
-
-
Gallegos-Saliner, A.1
Poater, A.2
Jeliazkova, N.3
Patlewicz, G.4
Worth, A.P.5
-
9
-
-
42149090634
-
Structure activity landscape index: Identifying and quantifying activity cliffs
-
Guha, R.; Van Drie, J.H. Structure activity landscape index: identifying and quantifying activity cliffs. Journal of Chemical Information and Modeling, 2008, 48, 646-658.
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, pp. 646-658
-
-
Guha, R.1
van Drie, J.H.2
-
10
-
-
53549123322
-
Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices
-
Wawer, M.; Peltason, L.; Weskamp, N.; Teckentrup, A.; Bajorath, J. Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices. Journal of medicinal chemistry, 2008, 51, 6075-84.
-
(2008)
Journal of Medicinal Chemistry
, vol.51
, pp. 6075-6084
-
-
Wawer, M.1
Peltason, L.2
Weskamp, N.3
Teckentrup, A.4
Bajorath, J.5
-
11
-
-
36148989137
-
SAR index: Quantifying the nature of structure-activity relationships
-
Peltason, L.; Bajorath, J. SAR index: quantifying the nature of structure-activity relationships. Journal of medicinal chemistry, 2007, 50, 5571-8.
-
(2007)
Journal of Medicinal Chemistry
, vol.50
, pp. 5571-5578
-
-
Peltason, L.1
Bajorath, J.2
-
12
-
-
70450181710
-
How to recognize and workaround pitfalls in QSAR studies: A critical review
-
Scior, T.; Medina-Franco, J.L.; Do, Q.-T.; Martínez-Mayorga, K.; Yunes Rojas, J.A.; Bernard, P. How to recognize and workaround pitfalls in QSAR studies: a critical review. Current Medicinal Chemistry, 2009, 16, 4297-4313.
-
(2009)
Current Medicinal Chemistry
, vol.16
, pp. 4297-4313
-
-
Scior, T.1
Medina-Franco, J.L.2
Do, Q.-T.3
Martínez-Mayorga, K.4
Yunes, R.J.A.5
Bernard, P.6
-
14
-
-
84862027743
-
Recognizing Pitfalls in Virtual Screening: A Critical Review
-
Scior, T.; Bender, A.; Tresadern, G.; Medina-Franco, J.L.; Martínez-Mayorga, K.; Langer, T.; Cuanalo-Contreras, K.; Agrafiotis, D.K. Recognizing Pitfalls in Virtual Screening: A Critical Review. Journal of chemical information and modeling, 2012.
-
(2012)
Journal of Chemical Information and Modeling
-
-
Scior, T.1
Bender, A.2
Tresadern, G.3
Medina-Franco, J.L.4
Martínez-Mayorga, K.5
Langer, T.6
Cuanalo-Contreras, K.7
Agrafiotis, D.K.8
-
15
-
-
84874902979
-
-
European Chemicals Agency The use of alternatives to testing on animals for the REACH Regulation
-
European Chemicals Agency The use of alternatives to testing on animals for the REACH Regulation; 2011.
-
(2011)
-
-
-
16
-
-
79957469242
-
Collaborative development of predictive toxicology applications
-
Hardy, B.; Douglas, N.; Helma, C.; Rautenberg, M.; Jeliazkova, N.; Jeliazkov, V.; Nikolova, I.; Benigni, R.; Tcheremenskaia, O.; Kramer, S.; Girschick, T.; Buchwald, F.; Wicker, J.; Karwath, A.; Gütlein, M.; Maunz, A.; Sarimveis, H.; Melagraki, G.; Afantitis, A. et al. Collaborative development of predictive toxicology applications. Journal of cheminformatics, 2010, 2, 7.
-
(2010)
Journal of Cheminformatics
, vol.2
, pp. 7
-
-
Hardy, B.1
Douglas, N.2
Helma, C.3
Rautenberg, M.4
Jeliazkova, N.5
Jeliazkov, V.6
Nikolova, I.7
Benigni, R.8
Tcheremenskaia, O.9
Kramer, S.10
Girschick, T.11
Buchwald, F.12
Wicker, J.13
Karwath, A.14
Gütlein, M.15
Maunz, A.16
Sarimveis, H.17
Melagraki, G.18
Afantitis, A.19
-
17
-
-
79959719819
-
AMBIT RESTful web services: An implementation of the OpenTox application programming interface
-
Jeliazkova, N.; Jeliazkov, V. AMBIT RESTful web services: an implementation of the OpenTox application programming interface. Journal of cheminformatics, 2011, 3, 18.
-
(2011)
Journal of Cheminformatics
, vol.3
, pp. 18
-
-
Jeliazkova, N.1
Jeliazkov, V.2
-
18
-
-
84866076704
-
-
Accessed January 14, 2012
-
REST Representational state transfer. http://en.wikipedia.org/wiki/Representational_state_transfer (Accessed January 14, 2012).
-
REST Representational State Transfer
-
-
-
20
-
-
80755142997
-
Computational toxicology using the OpenTox application programming interface and Bioclipse
-
Willighagen, E.L.; Jeliazkova, N.; Hardy, B.; Grafstrom, R.C.; Spjuth, O. Computational toxicology using the OpenTox application programming interface and Bioclipse. BMC Research Notes, 2011, 4, 487.
-
(2011)
BMC Research Notes
, vol.4
, pp. 487
-
-
Willighagen, E.L.1
Jeliazkova, N.2
Hardy, B.3
Grafstrom, R.C.4
Spjuth, O.5
-
22
-
-
84874892035
-
-
Ideaconsult Ltd, AMBIT web site, Accessed January 14, 2012
-
Ideaconsult Ltd. AMBIT web site. http://ambit.sf.net (Accessed January 14, 2012).
-
-
-
-
23
-
-
80052090509
-
AMBIT-SMARTS: Efficient Searching of Chemical Structures and Fragments
-
Jeliazkova, N.; Kochev, N. AMBIT-SMARTS: Efficient Searching of Chemical Structures and Fragments. Molecular Informatics, 2011, 30, 707-720.
-
(2011)
Molecular Informatics
, vol.30
, pp. 707-720
-
-
Jeliazkova, N.1
Kochev, N.2
-
24
-
-
35348942723
-
Practical strategy for directed compound acquisition
-
Oprea, T., Ed.; Wiley-VCH Verlag GmbH & Co. KGaA
-
Maggiora, G.M.; Shanmugasundaram, V.; Lajiness, M.S.; Doman, T.N.; Schultz, M.W.; Mannhold, R.; Kubinyi, H.; Folkers, G.A. Practical strategy for directed compound acquisition. In Cheminformatics Aspects in Drug Discovery; Oprea, T., Ed.; Wiley-VCH Verlag GmbH & Co. KGaA, 2004; pp. 317-332.
-
(2004)
In Cheminformatics Aspects In Drug Discovery;
, pp. 317-332
-
-
Maggiora, G.M.1
Shanmugasundaram, V.2
Lajiness, M.S.3
Doman, T.N.4
Schultz, M.W.5
Mannhold, R.6
Kubinyi, H.7
Folkers, G.A.8
-
25
-
-
80051982094
-
From activity cliffs to activity ridges: Informative data structures for SAR analysis
-
Vogt, M.; Huang, Y.; Bajorath, J. From activity cliffs to activity ridges: informative data structures for SAR analysis. Journal of chemical information and modeling, 2011, 51, 1848-56.
-
(2011)
Journal of Chemical Information and Modeling
, vol.51
, pp. 1848-1856
-
-
Vogt, M.1
Huang, Y.2
Bajorath, J.3
-
26
-
-
66249139526
-
Exploration of structure-activity relationship determinants in analogue series
-
Peltason, L.; Weskamp, N.; Teckentrup, A.; Bajorath, J. Exploration of structure-activity relationship determinants in analogue series. Journal of medicinal chemistry, 2009, 52, 3212-24.
-
(2009)
Journal of Medicinal Chemistry
, vol.52
, pp. 3212-3224
-
-
Peltason, L.1
Weskamp, N.2
Teckentrup, A.3
Bajorath, J.4
-
28
-
-
84861017386
-
Methyl effects on protein-ligand binding
-
Leung, C.S.; Leung, S.S.F.; Tirado-Rives, J.; Jorgensen, W.L. Methyl effects on protein-ligand binding. Journal of medicinal chemistry, 2012, 55, 4489-500.
-
(2012)
Journal of Medicinal Chemistry
, vol.55
, pp. 4489-4500
-
-
Leung, C.S.1
Leung, S.S.F.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
29
-
-
84866712400
-
Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
-
Stumpfe, D.; Bajorath, J. Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds. Journal of chemical information and modeling, 2012.
-
(2012)
Journal of Chemical Information and Modeling
-
-
Stumpfe, D.1
Bajorath, J.2
-
32
-
-
0037361967
-
The Chemistry Development Kit (CDK): An opensource Java library for Chemoand Bioinformatics
-
Steinbeck, C; Han, Y.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E. The Chemistry Development Kit (CDK): an opensource Java library for Chemoand Bioinformatics. Journal of chemical information and computer sciences, 2003, 43, 493-500.
-
(2003)
Journal of Chemical Information and Computer Sciences
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
33
-
-
33745135773
-
Recent Developments of the Chemistry Development Kit (CDK) An Open-Source Java Library for Chemoand Bioinformatics
-
Steinbeck, C; Hoppe, C; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E.L. Recent Developments of the Chemistry Development Kit (CDK) An Open-Source Java Library for Chemoand Bioinformatics. Current Pharmaceutical Design, 2006, 12, 2111-2120.
-
(2006)
Current Pharmaceutical Design
, vol.12
, pp. 2111-2120
-
-
Steinbeck, C.1
Hoppe, C.2
Kuhn, S.3
Floris, M.4
Guha, R.5
Willighagen, E.L.6
-
34
-
-
84874870812
-
-
OpenTox API wiki site
-
OpenTox API wiki site. http://opentox.org/dev/apis.
-
-
-
-
35
-
-
84874855667
-
-
The Chemical MIME Home Page, Accessed June 16, 2012
-
The Chemical MIME Home Page. http://www.ch.ic.ac.uk/chemime/ (Accessed June 16, 2012).
-
-
-
-
39
-
-
84874825256
-
-
Accessed June 10, 2012
-
QSAR world datasets. http://www.qsarworld.com/qsar-datasets.php (Accessed June 10, 2012).
-
QSAR World Datasets
-
-
-
40
-
-
84874892065
-
-
Accessed June 01, 2012
-
JRC QMRF Database. http://qsardb.jrc.it (Accessed June 01, 2012).
-
JRC QMRF Database
-
-
-
41
-
-
0344686488
-
Spline-fitting with a genetic algorithm: A method for developing classification structureactivity relationships
-
Sutherland, J.J.; O'Brien, L.A.; Weaver, D.F. Spline-fitting with a genetic algorithm: a method for developing classification structureactivity relationships. Journal of chemical information and computer sciences, 2003, 43, 1906-15.
-
(2003)
Journal of Chemical Information and Computer Sciences
, vol.43
, pp. 1906-1915
-
-
Sutherland, J.J.1
O'Brien, L.A.2
Weaver, D.F.3
-
42
-
-
84874842247
-
-
Cheminformatics.org, Accessed July 03, 2012
-
Cheminformatics.org. http://cheminformatics.org/ (Accessed July 03, 2012).
-
-
-
-
43
-
-
33750632189
-
REPDOSE: A database on repeated dose toxicity studies of commercial chemicals--A multifunctional tool
-
Bitsch, A.; Jacobi, S.; Melber, C; Wahnschaffe, U.; Simetska, N.; Mangelsdorf, I. REPDOSE: A database on repeated dose toxicity studies of commercial chemicals--A multifunctional tool. Regulatory toxicology and pharmacology: RTP, 2006, 46, 202-10.
-
(2006)
Regulatory Toxicology and Pharmacology: RTP
, vol.46
, pp. 202-210
-
-
Bitsch, A.1
Jacobi, S.2
Melber, C.3
Wahnschaffe, U.4
Simetska, N.5
Mangelsdorf, I.6
-
45
-
-
84886764556
-
-
Accessed June 10, 2012
-
DrugBank. http://www.drugbank.ca/ (Accessed June 10, 2012).
-
DrugBank
-
-
-
46
-
-
84894012783
-
OpenTox predictive toxicology framework: Toxicological ontology and semantic media wiki-based OpenToxipedia
-
Tcheremenskaia, O.; Benigni, R.; Nikolova, I.; Jeliazkova, N.; Escher, S.E.; Batke, M.; Baier, T.; Poroikov, V.; Lagunin, A.; Rautenberg, M.; Hardy, B. OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia. Journal of biomedical semantics, 2012, 3 Suppl 1, S7.
-
(2012)
Journal of Biomedical Semantics
, vol.3
, Issue.1
-
-
Tcheremenskaia, O.1
Benigni, R.2
Nikolova, I.3
Jeliazkova, N.4
Escher, S.E.5
Batke, M.6
Baier, T.7
Poroikov, V.8
Lagunin, A.9
Rautenberg, M.10
Hardy, B.11
-
47
-
-
81555204763
-
Matched Molecular Pairs as a Medicinal Chemistry Tool
-
Griffen, E.; Leach, A.G.; Robb, G.R.; Warner, D.J. Matched Molecular Pairs as a Medicinal Chemistry Tool. Journal of medicinal chemistry, 2011, 7739-7750.
-
(2011)
Journal of Medicinal Chemistry
, pp. 7739-7750
-
-
Griffen, E.1
Leach, A.G.2
Robb, G.R.3
Warner, D.J.4
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