201 related articles for article (PubMed ID: 21985661)
1. Exploring SAR continuity in the vicinity of activity cliffs.
Namasivayam V; Iyer P; Bajorath J
Chem Biol Drug Des; 2012 Jan; 79(1):22-9. PubMed ID: 21985661
[TBL] [Abstract][Full Text] [Related]
2. Searching for coordinated activity cliffs using particle swarm optimization.
Namasivayam V; Bajorath J
J Chem Inf Model; 2012 Apr; 52(4):927-34. PubMed ID: 22404190
[TBL] [Abstract][Full Text] [Related]
3. Structural interpretation of activity cliffs revealed by systematic analysis of structure-activity relationships in analog series.
Sisay MT; Peltason L; Bajorath J
J Chem Inf Model; 2009 Oct; 49(10):2179-89. PubMed ID: 19761254
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. From structure-activity to structure-selectivity relationships: quantitative assessment, selectivity cliffs, and key compounds.
Peltason L; Hu Y; Bajorath J
ChemMedChem; 2009 Nov; 4(11):1864-73. PubMed ID: 19750525
[TBL] [Abstract][Full Text] [Related]
6. Extraction of discontinuous structure-activity relationships from compound data sets through particle swarm optimization.
Namasivayam V; Iyer P; Bajorath J
J Chem Inf Model; 2011 Jul; 51(7):1545-51. PubMed ID: 21644503
[TBL] [Abstract][Full Text] [Related]
7. Prediction of activity cliffs using support vector machines.
Heikamp K; Hu X; Yan A; Bajorath J
J Chem Inf Model; 2012 Sep; 52(9):2354-65. PubMed ID: 22894655
[TBL] [Abstract][Full Text] [Related]
8. Do medicinal chemists learn from activity cliffs? A systematic evaluation of cliff progression in evolving compound data sets.
Dimova D; Heikamp K; Stumpfe D; Bajorath J
J Med Chem; 2013 Apr; 56(8):3339-45. PubMed ID: 23527828
[TBL] [Abstract][Full Text] [Related]
9. Molecular scaffolds with high propensity to form multi-target activity cliffs.
Hu Y; Bajorath J
J Chem Inf Model; 2010 Apr; 50(4):500-10. PubMed ID: 20361784
[TBL] [Abstract][Full Text] [Related]
10. Rationalizing three-dimensional activity landscapes and the influence of molecular representations on landscape topology and the formation of activity cliffs.
Peltason L; Iyer P; Bajorath J
J Chem Inf Model; 2010 Jun; 50(6):1021-33. PubMed ID: 20443603
[TBL] [Abstract][Full Text] [Related]
11. MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs.
Hu X; Hu Y; Vogt M; Stumpfe D; Bajorath J
J Chem Inf Model; 2012 May; 52(5):1138-45. PubMed ID: 22489665
[TBL] [Abstract][Full Text] [Related]
12. Exploration of 3D activity cliffs on the basis of compound binding modes and comparison of 2D and 3D cliffs.
Hu Y; Bajorath J
J Chem Inf Model; 2012 Mar; 52(3):670-7. PubMed ID: 22394306
[TBL] [Abstract][Full Text] [Related]
13. Prediction of individual compounds forming activity cliffs using emerging chemical patterns.
Namasivayam V; Iyer P; Bajorath J
J Chem Inf Model; 2013 Dec; 53(12):3131-9. PubMed ID: 24304008
[TBL] [Abstract][Full Text] [Related]
14. Elucidation of structure-activity relationship pathways in biological screening data.
Wawer M; Peltason L; Bajorath J
J Med Chem; 2009 Feb; 52(4):1075-80. PubMed ID: 19140668
[TBL] [Abstract][Full Text] [Related]
15. SAR index: quantifying the nature of structure-activity relationships.
Peltason L; Bajorath J
J Med Chem; 2007 Nov; 50(23):5571-8. PubMed ID: 17902636
[TBL] [Abstract][Full Text] [Related]
16. Comprehensive analysis of single- and multi-target activity cliffs formed by currently available bioactive compounds.
Wassermann AM; Dimova D; Bajorath J
Chem Biol Drug Des; 2011 Aug; 78(2):224-8. PubMed ID: 21624090
[TBL] [Abstract][Full Text] [Related]
17. Computational analysis of activity and selectivity cliffs.
Peltason L; Bajorath J
Methods Mol Biol; 2011; 672():119-32. PubMed ID: 20838966
[TBL] [Abstract][Full Text] [Related]
18. Multiobjective particle swarm optimization: automated identification of structure-activity relationship-informative compounds with favorable physicochemical property distributions.
Namasivayam V; Bajorath J
J Chem Inf Model; 2012 Nov; 52(11):2848-55. PubMed ID: 23039232
[TBL] [Abstract][Full Text] [Related]
19. Activity cliffs: facts or artifacts?
Medina-Franco JL
Chem Biol Drug Des; 2013 May; 81(5):553-6. PubMed ID: 23375049
[TBL] [Abstract][Full Text] [Related]
20. Systematic extraction of structure-activity relationship information from biological screening data.
Wawer M; Bajorath J
ChemMedChem; 2009 Sep; 4(9):1431-8. PubMed ID: 19621333
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
