Witek J - Search Results

1

Impact of template choice on homology model efficiency in virtual screening.

Rataj K, Witek J, Mordalski S, Kosciolek T, Bojarski AJ. Rataj K, et al. Among authors: witek j. J Chem Inf Model. 2014 Jun 23;54(6):1661-8. doi: 10.1021/ci500001f. Epub 2014 May 21. J Chem Inf Model. 2014. PMID: 24813470

2

Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods--A Case Study of Serotonin Receptors 5-HT(6) and 5-HT(7).

Smusz S, Mordalski S, Witek J, Rataj K, Kafel R, Bojarski AJ. Smusz S, et al. Among authors: witek j. J Chem Inf Model. 2015 Apr 27;55(4):823-32. doi: 10.1021/ci500564b. Epub 2015 Apr 8. J Chem Inf Model. 2015. PMID: 25806997

3

Multiple conformational states in retrospective virtual screening - homology models vs. crystal structures: beta-2 adrenergic receptor case study.

Mordalski S, Witek J, Smusz S, Rataj K, Bojarski AJ. Mordalski S, et al. Among authors: witek j. J Cheminform. 2015 Apr 9;7:13. doi: 10.1186/s13321-015-0062-x. eCollection 2015. J Cheminform. 2015. PMID: 25949744 Free PMC article.

4

An application of machine learning methods to structural interaction fingerprints--a case study of kinase inhibitors.

Witek J, Smusz S, Rataj K, Mordalski S, Bojarski AJ. Witek J, et al. Bioorg Med Chem Lett. 2014 Jan 15;24(2):580-5. doi: 10.1016/j.bmcl.2013.12.017. Epub 2013 Dec 10. Bioorg Med Chem Lett. 2014. PMID: 24374279

5

Rational design in search for 5-phenylhydantoin selective 5-HT7R antagonists. Molecular modeling, synthesis and biological evaluation.

Kucwaj-Brysz K, Warszycki D, Podlewska S, Witek J, Witek K, González Izquierdo A, Satała G, Loza MI, Lubelska A, Latacz G, Bojarski AJ, Castro M, Kieć-Kononowicz K, Handzlik J. Kucwaj-Brysz K, et al. Among authors: witek j, witek k. Eur J Med Chem. 2016 Apr 13;112:258-269. doi: 10.1016/j.ejmech.2016.02.024. Epub 2016 Feb 9. Eur J Med Chem. 2016. PMID: 26900658

6

Towards novel 5-HT7versus 5-HT1A receptor ligands among LCAPs with cyclic amino acid amide fragments: design, synthesis, and antidepressant properties. Part II.

Canale V, Kurczab R, Partyka A, Satała G, Witek J, Jastrzębska-Więsek M, Pawłowski M, Bojarski AJ, Wesołowska A, Zajdel P. Canale V, et al. Among authors: witek j. Eur J Med Chem. 2015 Mar 6;92:202-11. doi: 10.1016/j.ejmech.2014.12.041. Epub 2014 Dec 24. Eur J Med Chem. 2015. PMID: 25555143

7

Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: synthesis, biological evaluation and molecular modeling studies.

Matys A, Podlewska S, Witek K, Witek J, Bojarski AJ, Schabikowski J, Otrębska-Machaj E, Latacz G, Szymańska E, Kieć-Kononowicz K, Molnar J, Amaral L, Handzlik J. Matys A, et al. Among authors: witek j, witek k. Eur J Med Chem. 2015 Aug 28;101:313-25. doi: 10.1016/j.ejmech.2015.06.013. Epub 2015 Jun 24. Eur J Med Chem. 2015. PMID: 26160112

8

Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States.

Witek J, Keller BG, Blatter M, Meissner A, Wagner T, Riniker S. Witek J, et al. J Chem Inf Model. 2016 Aug 22;56(8):1547-62. doi: 10.1021/acs.jcim.6b00251. Epub 2016 Jul 19. J Chem Inf Model. 2016. PMID: 27387150

9

Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides.

Witek J, Wang S, Schroeder B, Lingwood R, Dounas A, Roth HJ, Fouché M, Blatter M, Lemke O, Keller B, Riniker S. Witek J, et al. J Chem Inf Model. 2019 Jan 28;59(1):294-308. doi: 10.1021/acs.jcim.8b00485. Epub 2018 Dec 4. J Chem Inf Model. 2019. PMID: 30457855

10

Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences.

Wang S, Witek J, Landrum GA, Riniker S. Wang S, et al. Among authors: witek j. J Chem Inf Model. 2020 Apr 27;60(4):2044-2058. doi: 10.1021/acs.jcim.0c00025. Epub 2020 Mar 20. J Chem Inf Model. 2020. PMID: 32155061 Free article.

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