234 related articles for article (PubMed ID: 21780795)
1. Designing a new Diels-Alderase: a combinatorial, semirational approach including dynamic optimization.
Linder M; Johansson AJ; Olsson TS; Liebeschuetz J; Brinck T
J Chem Inf Model; 2011 Aug; 51(8):1906-17. PubMed ID: 21780795
[TBL] [Abstract][Full Text] [Related]
2. Conserved core substructures in the overlay of protein-ligand complexes.
Finzel BC; Akavaram R; Ragipindi A; Van Voorst JR; Cahn M; Davis ME; Pokross ME; Sheriff S; Baldwin ET
J Chem Inf Model; 2011 Aug; 51(8):1931-41. PubMed ID: 21736376
[TBL] [Abstract][Full Text] [Related]
3. A data mining method to facilitate SAR transfer.
Wassermann AM; Bajorath J
J Chem Inf Model; 2011 Aug; 51(8):1857-66. PubMed ID: 21774471
[TBL] [Abstract][Full Text] [Related]
4. Lead optimization via high-throughput molecular docking.
Joseph-McCarthy D; Baber JC; Feyfant E; Thompson DC; Humblet C
Curr Opin Drug Discov Devel; 2007 May; 10(3):264-74. PubMed ID: 17554852
[TBL] [Abstract][Full Text] [Related]
5. Computational approach to de novo discovery of fragment binding for novel protein states.
Konteatis ZD; Klon AE; Zou J; Meshkat S
Methods Enzymol; 2011; 493():357-80. PubMed ID: 21371598
[TBL] [Abstract][Full Text] [Related]
6. Informatics and modeling challenges in fragment-based drug discovery.
Hubbard RE; Chen I; Davis B
Curr Opin Drug Discov Devel; 2007 May; 10(3):289-97. PubMed ID: 17554855
[TBL] [Abstract][Full Text] [Related]
7. In silico carborane docking to proteins and potential drug targets.
Calvaresi M; Zerbetto F
J Chem Inf Model; 2011 Aug; 51(8):1882-96. PubMed ID: 21774557
[TBL] [Abstract][Full Text] [Related]
8. Large-scale similarity search profiling of ChEMBL compound data sets.
Heikamp K; Bajorath J
J Chem Inf Model; 2011 Aug; 51(8):1831-9. PubMed ID: 21728295
[TBL] [Abstract][Full Text] [Related]
9. Molecular optimization using computational multi-objective methods.
Nicolaou CA; Brown N; Pattichis CS
Curr Opin Drug Discov Devel; 2007 May; 10(3):316-24. PubMed ID: 17554858
[TBL] [Abstract][Full Text] [Related]
10. Molecular modeling of hydration in drug design.
Mancera RL
Curr Opin Drug Discov Devel; 2007 May; 10(3):275-80. PubMed ID: 17554853
[TBL] [Abstract][Full Text] [Related]
11. Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets.
Bieler M; Heilker R; Köppen H; Schneider G
J Chem Inf Model; 2011 Aug; 51(8):1897-905. PubMed ID: 21761911
[TBL] [Abstract][Full Text] [Related]
12. From activity cliffs to activity ridges: informative data structures for SAR analysis.
Vogt M; Huang Y; Bajorath J
J Chem Inf Model; 2011 Aug; 51(8):1848-56. PubMed ID: 21761918
[TBL] [Abstract][Full Text] [Related]
13. Normalizing molecular docking rankings using virtually generated decoys.
Wallach I; Jaitly N; Nguyen K; Schapira M; Lilien R
J Chem Inf Model; 2011 Aug; 51(8):1817-30. PubMed ID: 21699246
[TBL] [Abstract][Full Text] [Related]
14. Profile-QSAR: a novel meta-QSAR method that combines activities across the kinase family to accurately predict affinity, selectivity, and cellular activity.
Martin E; Mukherjee P; Sullivan D; Jansen J
J Chem Inf Model; 2011 Aug; 51(8):1942-56. PubMed ID: 21667971
[TBL] [Abstract][Full Text] [Related]
15. Ranking poses in structure-based lead discovery and optimization: current trends in scoring function development.
Rajamani R; Good AC
Curr Opin Drug Discov Devel; 2007 May; 10(3):308-15. PubMed ID: 17554857
[TBL] [Abstract][Full Text] [Related]
16. Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery.
Pérot S; Sperandio O; Miteva MA; Camproux AC; Villoutreix BO
Drug Discov Today; 2010 Aug; 15(15-16):656-67. PubMed ID: 20685398
[TBL] [Abstract][Full Text] [Related]
17. Current parallel chemistry principles and practice: application to the discovery of biologically active molecules.
Edwards PJ
Curr Opin Drug Discov Devel; 2009 Nov; 12(6):899-914. PubMed ID: 19894197
[TBL] [Abstract][Full Text] [Related]
18. Dynamic ligand design and combinatorial optimization: designing inhibitors to endothiapepsin.
Stultz CM; Karplus M
Proteins; 2000 Aug; 40(2):258-89. PubMed ID: 10842341
[TBL] [Abstract][Full Text] [Related]
19. SwissParam: a fast force field generation tool for small organic molecules.
Zoete V; Cuendet MA; Grosdidier A; Michielin O
J Comput Chem; 2011 Aug; 32(11):2359-68. PubMed ID: 21541964
[TBL] [Abstract][Full Text] [Related]
20. Advancing fragment binders to lead-like compounds using ligand and protein-based NMR spectroscopy.
Maurer T
Methods Enzymol; 2011; 493():469-85. PubMed ID: 21371602
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]