These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
2. 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]
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. Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database. Hu Y; Bajorath J J Chem Inf Model; 2012 Jul; 52(7):1806-11. PubMed ID: 22758389 [TBL] [Abstract][Full Text] [Related]
5. 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]
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. 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]
10. 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]
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 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]
14. 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]
15. From activity cliffs to target-specific scoring models and pharmacophore hypotheses. Seebeck B; Wagener M; Rarey M ChemMedChem; 2011 Sep; 6(9):1630-9, 1533. PubMed ID: 21751401 [TBL] [Abstract][Full Text] [Related]
16. Modeling of activity landscapes for drug discovery. Bajorath J Expert Opin Drug Discov; 2012 Jun; 7(6):463-73. PubMed ID: 22475223 [TBL] [Abstract][Full Text] [Related]
17. Recent progress in understanding activity cliffs and their utility in medicinal chemistry. Stumpfe D; Hu Y; Dimova D; Bajorath J J Med Chem; 2014 Jan; 57(1):18-28. PubMed ID: 23981118 [TBL] [Abstract][Full Text] [Related]
18. Method for the evaluation of structure-activity relationship information associated with coordinated activity cliffs. Dimova D; Stumpfe D; Bajorath J J Med Chem; 2014 Aug; 57(15):6553-63. PubMed ID: 25014781 [TBL] [Abstract][Full Text] [Related]
19. 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]
20. Single R-Group Polymorphisms (SRPs) and R-cliffs: an intuitive framework for analyzing and visualizing activity cliffs in a single analog series. Agrafiotis DK; Wiener JJ; Skalkin A; Kolpak J J Chem Inf Model; 2011 May; 51(5):1122-31. PubMed ID: 21504183 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]