-
1
-
-
70350457007
-
Systematic Computational Analysis of Structure-Activity Relationships: Concepts, Challenges and Recent Advances
-
Peltason, L.; Bajorath, J. Systematic Computational Analysis of Structure-Activity Relationships: Concepts, Challenges and Recent Advances Future Med. Chem. 2009, 1, 451-466
-
(2009)
Future Med. Chem.
, vol.1
, pp. 451-466
-
-
Peltason, L.1
Bajorath, J.2
-
2
-
-
67649341994
-
Navigating Structure-Activity Landscapes
-
Bajorath, J.; Peltason, L.; Wawer, M.; Guha, R.; Lajiness, M. S.; Van Drie, J. H. Navigating Structure-Activity Landscapes Drug Discovery Today 2009, 14, 698-705
-
(2009)
Drug Discovery Today
, vol.14
, pp. 698-705
-
-
Bajorath, J.1
Peltason, L.2
Wawer, M.3
Guha, R.4
Lajiness, M.S.5
Van Drie, J.H.6
-
3
-
-
37849007627
-
Visualization Technique for Medicinal Chemists
-
Agrafiotis, D.; Shemanarev, M.; Connolly, P.; Farnum, M.; Lobanov, V. SAR; Maps, A; New, S. A. R. Visualization Technique for Medicinal Chemists J. Med. Chem. 2007, 50, 5926-5937
-
(2007)
J. Med. Chem.
, vol.50
, pp. 5926-5937
-
-
Agrafiotis, D.1
Shemanarev, M.2
Connolly, P.3
Farnum, M.4
Lobanov, V.S.5
Maps, A.6
New, S.A.R.7
-
4
-
-
42149090634
-
Structure - Activity landscape index: Identifying and quantifying activity cliffs
-
DOI 10.1021/ci7004093
-
Guha, R.; Van Drie, J. H. Structure-Activity Landscape Index: Identifying and Quantifying Activity Cliffs J. Chem. Inf. Model. 2008, 48, 646-658 (Pubitemid 351535432)
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.3
, pp. 646-658
-
-
Guha, R.1
Van Drie, J.H.2
-
5
-
-
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 J. Med. Chem. 2008, 51, 6075-6084
-
(2008)
J. Med. Chem.
, vol.51
, pp. 6075-6084
-
-
Wawer, M.1
Peltason, L.2
Weskamp, N.3
Teckentrup, A.4
Bajorath, J.5
-
6
-
-
77956021620
-
Similarity-Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules
-
Wawer, M.; Bajorath, J. Similarity-Potency Trees: A Method To Search for SAR Information in Compound Data Sets and Derive SAR Rules J. Chem. Inf. Model. 2010, 50, 1395-1409
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1395-1409
-
-
Wawer, M.1
Bajorath, J.2
-
7
-
-
77955510556
-
Data Structures and Computational Tools for the Extraction of SAR Information from Large Compound Sets
-
Wawer, M; Lounkine, E.; Wassermann, A. M.; Bajorath, J. Data Structures and Computational Tools for the Extraction of SAR Information from Large Compound Sets Drug Discovery Today 2010, 15, 630-639
-
(2010)
Drug Discovery Today
, vol.15
, pp. 630-639
-
-
Wawer, M.1
Lounkine, E.2
Wassermann, A.M.3
Bajorath, J.4
-
8
-
-
85016377807
-
Structure Modification in Chemical Databases
-
In;, Ed.; Wiley-VCH: Weinheim, Germany,; pp - 285.
-
Kenny, P. W.; Sadowski, J. Structure Modification in Chemical Databases. In Chemoinformatics in Drug Discovery; Oprea, T. I., Ed.; Wiley-VCH: Weinheim, Germany, 2004; pp 271 - 285.
-
(2004)
Chemoinformatics in Drug Discovery
, pp. 271
-
-
Kenny, P.W.1
Sadowski, J.2
Oprea, T.I.3
-
9
-
-
77949848865
-
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
-
Hussain, J.; Rea, C. Computationally Efficient Algorithm To Identify Matched Molecular Pairs (MMPs) in Large Data Sets J. Chem. Inf. Model. 2010, 50, 339-348
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 339-348
-
-
Hussain, J.1
Rea, C.2
-
10
-
-
79955437946
-
-
version 1.7.4.3; OpenEye Scientific Software Inc.: Santa Fe, NM.
-
OEChem TK, version 1.7.4.3; OpenEye Scientific Software Inc.: Santa Fe, NM, 2010.
-
(2010)
OEChem TK
-
-
-
11
-
-
79955428195
-
-
Java Universal Network/Graph Framework, version 2.0.1. (accessed Jan 11).
-
Java Universal Network/Graph Framework, version 2.0.1. http://jung.sourceforge.net/ (accessed Jan 11, 2010).
-
(2010)
-
-
-
12
-
-
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 J. Med. Chem. 2009, 52, 3212-3224
-
(2009)
J. Med. Chem.
, vol.52
, pp. 3212-3224
-
-
Peltason, L.1
Weskamp, N.2
Teckentrup, A.3
Bajorath, J.4
-
13
-
-
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, 2887-2893 (Pubitemid 26251026)
-
(1996)
Journal of Medicinal Chemistry
, vol.39
, Issue.15
, pp. 2887-2893
-
-
Bemis, G.W.1
Murcko, M.A.2
-
14
-
-
33846871027
-
The scaffold tree - Visualization of the scaffold universe by hierarchical scaffold classification
-
DOI 10.1021/ci600338x
-
Schuffenhauer, A.; Ertl, P.; Roggo, S.; Wetzel, S.; Koch, M. A.; Waldmann, H. The Scaffold Tree-Visualization of the Scaffold Universe by Hierarchical Scaffold Classification J. Chem. Inf. Model. 2007, 47, 47-58 (Pubitemid 46225559)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.1
, pp. 47-58
-
-
Schuffenhauer, A.1
Ertl, P.2
Roggo, S.3
Wetzel, S.4
Koch, M.A.5
Waldmann, H.6
-
15
-
-
33846108633
-
BindingDB: A Web-Accessible Database of Experimentally Determined Protein-Ligand Binding Affinities
-
Liu, T.; Lin, Y.; Wen, X.; Jorissen, R. N.; Gilson, M. K. BindingDB: A Web-Accessible Database of Experimentally Determined Protein-Ligand Binding Affinities Nucleic Acids Res. 2007, 35, D198-D201
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Liu, T.1
Lin, Y.2
Wen, X.3
Jorissen, R.N.4
Gilson, M.K.5
-
16
-
-
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
-
17
-
-
0033539030
-
Sulfonamidopyrrolidinone factor Xa inhibitors: Potency and selectivity enhancements via P-1 and P-4 optimization
-
DOI 10.1021/jm990041+
-
Choi-Sledeski, Y. M.; McGarry, D. G.; Green, D. M.; Mason, H. J.; Becker, M. R.; Davis, R. S.; Ewing, W. R.; Dankulich, W. P.; Manetta, V. E.; Morris, R. L.; Spada, A. P.; Cheney, D. L.; Brown, K. D.; Colussi, D. J.; Chu, V.; Heran, C. L.; Morgan, S. R.; Bentley, R. G.; Leadley, R. J.; Maignan, S.; Guilloteau, J.-P.; Dunwiddies, C. T.; Pauls, H. W. Sulfonamidopyrrolidinone Factor Xa Inhibitors: Potency and Selectivity Enhancements via P-1 and P-4 Optimization J. Med. Chem. 1999, 42, 3572-3587 (Pubitemid 29445091)
-
(1999)
Journal of Medicinal Chemistry
, vol.42
, Issue.18
, pp. 3572-3587
-
-
Choi-Sledeski, Y.M.1
McGarry, D.G.2
Green, D.M.3
Mason, H.J.4
Becker, M.R.5
Davis, R.S.6
Ewing, W.R.7
Dankulich, W.P.8
Manetta, V.E.9
Morris, R.L.10
Spada, A.P.11
Cheney, D.L.12
Brown, K.D.13
Colussi, D.J.14
Valeria, C.15
Heran, C.L.16
Morgan, S.R.17
Bentley, R.G.18
Leadley, R.J.19
Maignan, S.20
Guilloteau, J.-P.21
Dunwiddie, C.T.22
Pauls, H.W.23
more..
|