Bajorath J - Search Results

1

Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A. Muratov EN, et al. Among authors: bajorath j. Chem Soc Rev. 2020 Jun 7;49(11):3525-3564. doi: 10.1039/d0cs00098a. Epub 2020 May 1. Chem Soc Rev. 2020. PMID: 32356548 Free PMC article. Review.

2

Computational Methods for Drug Discovery and Design.

Tropsha A, Bajorath J. Tropsha A, et al. Among authors: bajorath j. J Med Chem. 2016 Jan 14;59(1):1. doi: 10.1021/acs.jmedchem.5b01945. Epub 2015 Dec 30. J Med Chem. 2016. PMID: 26716466 No abstract available.

3

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. Horvath D, et al. Among authors: bajorath j. J Chem Inf Model. 2016 Sep 26;56(9):1631-40. doi: 10.1021/acs.jcim.6b00359. Epub 2016 Aug 26. J Chem Inf Model. 2016. PMID: 27564682

4

Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps.

Kayastha S, Horvath D, Gilberg E, Gütschow M, Bajorath J, Varnek A. Kayastha S, et al. Among authors: bajorath j. J Chem Inf Model. 2017 May 22;57(5):1218-1232. doi: 10.1021/acs.jcim.7b00128. Epub 2017 Apr 21. J Chem Inf Model. 2017. PMID: 28409625

5

From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.

Kayastha S, Kunimoto R, Horvath D, Varnek A, Bajorath J. Kayastha S, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2017 Nov;31(11):961-977. doi: 10.1007/s10822-017-0070-1. Epub 2017 Oct 6. J Comput Aided Mol Des. 2017. PMID: 28986673

6

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

Casciuc I, Zabolotna Y, Horvath D, Marcou G, Bajorath J, Varnek A. Casciuc I, et al. Among authors: bajorath j. J Chem Inf Model. 2019 Jan 28;59(1):564-572. doi: 10.1021/acs.jcim.8b00650. Epub 2018 Dec 31. J Chem Inf Model. 2019. PMID: 30567430

7

Correction: QSAR without borders.

Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A. Muratov EN, et al. Among authors: bajorath j. Chem Soc Rev. 2020 Jun 8;49(11):3716. doi: 10.1039/d0cs90041a. Chem Soc Rev. 2020. PMID: 32441715

8

Distinguishing between natural products and synthetic molecules by descriptor Shannon entropy analysis and binary QSAR calculations.

Stahura FL, Godden JW, Xue L, Bajorath J. Stahura FL, et al. Among authors: bajorath j. J Chem Inf Comput Sci. 2000 Sep-Oct;40(5):1245-52. doi: 10.1021/ci0003303. J Chem Inf Comput Sci. 2000. PMID: 11045820

9

Pros and cons of virtual screening based on public "Big Data": In silico mining for new bromodomain inhibitors.

Casciuc I, Horvath D, Gryniukova A, Tolmachova KA, Vasylchenko OV, Borysko P, Moroz YS, Bajorath J, Varnek A. Casciuc I, et al. Among authors: bajorath j. Eur J Med Chem. 2019 Mar 1;165:258-272. doi: 10.1016/j.ejmech.2019.01.010. Epub 2019 Jan 9. Eur J Med Chem. 2019. PMID: 30685526

10

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.

Shanmugasundaram V, Bajorath J, Christoffersen RE, Petke JD, Howe WJ, Johnson MA, Agrafiotis DK, Lee P, Kuhn LA, Goodwin JT, Holloway MK, Doman TN, Walters WP, Schreyer S, Medina-Franco JL, Martinez-Mayorga K, Restifo LL. Shanmugasundaram V, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2022 Sep;36(9):623-638. doi: 10.1007/s10822-022-00473-2. Epub 2022 Sep 17. J Comput Aided Mol Des. 2022. PMID: 36114380

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

678 results

Search Page