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.
165 related articles for article (PubMed ID: 31272836)
1. Introducing a new category of activity cliffs with chemical modifications at multiple sites and rationalizing contributions of individual substitutions. Stumpfe D; Hu H; Bajorath J Bioorg Med Chem; 2019 Aug; 27(16):3605-3612. PubMed ID: 31272836 [TBL] [Abstract][Full Text] [Related]
2. Computational method for the identification of third generation activity cliffs. Stumpfe D; Hu H; Bajorath J MethodsX; 2020; 7():100793. PubMed ID: 31993342 [TBL] [Abstract][Full Text] [Related]
4. Monitoring global growth of activity cliff information over time and assessing activity cliff frequencies and distributions. Stumpfe D; Bajorath J Future Med Chem; 2015 Aug; 7(12):1565-79. PubMed ID: 26334207 [TBL] [Abstract][Full Text] [Related]
5. Activity cliffs produced by single-atom modification of active compounds: Systematic identification and rationalization based on X-ray structures. Hu H; Bajorath J Eur J Med Chem; 2020 Dec; 207():112846. PubMed ID: 32977219 [TBL] [Abstract][Full Text] [Related]
6. 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]
7. Exploring structure-promiscuity relationships using dual-site promiscuity cliffs and corresponding single-site analogs. Hu H; Bajorath J Bioorg Med Chem; 2020 Jan; 28(1):115238. PubMed ID: 31818631 [TBL] [Abstract][Full Text] [Related]
8. Simplified activity cliff network representations with high interpretability and immediate access to SAR information. Hu H; Bajorath J J Comput Aided Mol Des; 2020 Sep; 34(9):943-952. PubMed ID: 32500478 [TBL] [Abstract][Full Text] [Related]
9. Second-generation activity cliffs identified on the basis of target set-dependent potency difference criteria. Hu H; Stumpfe D; Bajorath J Future Med Chem; 2019 Mar; 11(5):379-394. PubMed ID: 30887828 [TBL] [Abstract][Full Text] [Related]
10. 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]
11. Introducing a new category of activity cliffs combining different compound similarity criteria. Hu H; Bajorath J RSC Med Chem; 2020 Jan; 11(1):132-141. PubMed ID: 33479613 [TBL] [Abstract][Full Text] [Related]
12. Data set of activity cliffs with single-atom modification and associated X-ray structure information for medicinal and computational chemistry applications. Hu H; Bajorath J Data Brief; 2020 Dec; 33():106364. PubMed ID: 33088875 [TBL] [Abstract][Full Text] [Related]
14. 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]
15. Activity cliff clusters as a source of structure-activity relationship information. Dimova D; Stumpfe D; Hu Y; Bajorath J Expert Opin Drug Discov; 2015 May; 10(5):441-7. PubMed ID: 25715967 [TBL] [Abstract][Full Text] [Related]
16. 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]
17. Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. Horvath D; Marcou G; Varnek A; Kayastha S; de la Vega de León A; Bajorath J J Chem Inf Model; 2016 Sep; 56(9):1631-40. PubMed ID: 27564682 [TBL] [Abstract][Full Text] [Related]
18. Systematic identification of activity cliffs with dual-atom replacements and their rationalization on the basis of single-atom replacement analogs and X-ray structures. Hu H; Bajorath J Chem Biol Drug Des; 2022 Feb; 99(2):308-319. PubMed ID: 34806310 [TBL] [Abstract][Full Text] [Related]