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Items: 1 to 20 of 155

1.

Prediction of activity cliffs using support vector machines.

Heikamp K, Hu X, Yan A, Bajorath J.

J Chem Inf Model. 2012 Sep 24;52(9):2354-65. Epub 2012 Aug 23.

PMID:
22894655
2.

Prediction of individual compounds forming activity cliffs using emerging chemical patterns.

Namasivayam V, Iyer P, Bajorath J.

J Chem Inf Model. 2013 Dec 23;53(12):3131-9. doi: 10.1021/ci400597d. Epub 2013 Dec 10.

PMID:
24304008
3.

From activity cliffs to activity ridges: informative data structures for SAR analysis.

Vogt M, Huang Y, Bajorath J.

J Chem Inf Model. 2011 Aug 22;51(8):1848-56. doi: 10.1021/ci2002473. Epub 2011 Aug 4.

PMID:
21761918
4.

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 26;52(3):670-7. doi: 10.1021/ci300033e. Epub 2012 Mar 14.

PMID:
22394306
5.

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account.

Hu Y, Maggiora GM, Bajorath J.

J Comput Aided Mol Des. 2013 Feb;27(2):115-24. doi: 10.1007/s10822-012-9632-4. Epub 2013 Jan 8.

PMID:
23296990
6.

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. doi: 10.1111/j.1747-0285.2011.01256.x. Epub 2011 Nov 8.

PMID:
21985661
7.

Design of multitarget activity landscapes that capture hierarchical activity cliff distributions.

Dimova D, Wawer M, Wassermann AM, Bajorath J.

J Chem Inf Model. 2011 Feb 28;51(2):258-66. doi: 10.1021/ci100477m. Epub 2011 Jan 28.

PMID:
21275393
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 25;56(8):3339-45. doi: 10.1021/jm400147j. Epub 2013 Apr 9.

PMID:
23527828
9.

Molecular scaffolds with high propensity to form multi-target activity cliffs.

Hu Y, Bajorath J.

J Chem Inf Model. 2010 Apr 26;50(4):500-10. doi: 10.1021/ci100059q.

PMID:
20361784
10.

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 25;52(5):1138-45. doi: 10.1021/ci3001138. Epub 2012 Apr 17.

PMID:
22489665
11.
12.

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. doi: 10.1111/j.1747-0285.2011.01150.x. Epub 2011 Jun 24.

PMID:
21624090
13.
14.

Activity cliff networks for medicinal chemistry.

Stumpfe D, Bajorath J.

Drug Dev Res. 2014 Aug;75(5):291-8. doi: 10.1002/ddr.21208. Review.

PMID:
25160069
15.

Chemical landscape analysis with the OpenTox framework.

Jeliazkova N, Jeliazkov V.

Curr Top Med Chem. 2012;12(18):1987-2001.

PMID:
23110534
16.

Prediction of compound potency changes in matched molecular pairs using support vector regression.

de la Vega de León A, Bajorath J.

J Chem Inf Model. 2014 Oct 27;54(10):2654-63. doi: 10.1021/ci5003944. Epub 2014 Sep 17.

PMID:
25191787
17.

Frequency of occurrence and potency range distribution of activity cliffs in bioactive compounds.

Stumpfe D, Bajorath J.

J Chem Inf Model. 2012 Sep 24;52(9):2348-53. Epub 2012 Aug 17.

PMID:
22866827
18.

Searching for coordinated activity cliffs using particle swarm optimization.

Namasivayam V, Bajorath J.

J Chem Inf Model. 2012 Apr 23;52(4):927-34. doi: 10.1021/ci3000503. Epub 2012 Mar 29.

PMID:
22404190
19.

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 14;57(15):6553-63. doi: 10.1021/jm500577n. Epub 2014 Jul 17.

PMID:
25014781
20.

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 26;56(9):1631-40. doi: 10.1021/acs.jcim.6b00359. Epub 2016 Aug 26.

PMID:
27564682

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