Kafel R - Search Results

1

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: kafel r. 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

2

Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes.

Kurczyk A, Warszycki D, Musiol R, Kafel R, Bojarski AJ, Polanski J. Kurczyk A, et al. Among authors: kafel r. J Chem Inf Model. 2015 Oct 26;55(10):2168-77. doi: 10.1021/acs.jcim.5b00295. Epub 2015 Oct 9. J Chem Inf Model. 2015. PMID: 26431196

3

Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization.

Podlewska S, Czarnecki WM, Kafel R, Bojarski AJ. Podlewska S, et al. Among authors: kafel r. J Chem Inf Model. 2017 Feb 27;57(2):133-147. doi: 10.1021/acs.jcim.6b00426. Epub 2017 Feb 15. J Chem Inf Model. 2017. PMID: 28158942

4

Structural insights into serotonin receptor ligands polypharmacology.

Podlewska S, Kafel R, Lacivita E, Satała G, Kooistra AJ, Vass M, de Graaf C, Leopoldo M, Bojarski AJ, Mordalski S. Podlewska S, et al. Among authors: kafel r. Eur J Med Chem. 2018 May 10;151:797-814. doi: 10.1016/j.ejmech.2018.04.010. Epub 2018 Apr 6. Eur J Med Chem. 2018. PMID: 29679900

5

Salt Bridge in Ligand-Protein Complexes-Systematic Theoretical and Statistical Investigations.

Kurczab R, Śliwa P, Rataj K, Kafel R, Bojarski AJ. Kurczab R, et al. Among authors: kafel r. J Chem Inf Model. 2018 Nov 26;58(11):2224-2238. doi: 10.1021/acs.jcim.8b00266. Epub 2018 Oct 31. J Chem Inf Model. 2018. PMID: 30351056

6

A linear combination of pharmacophore hypotheses as a new tool in search of new active compounds--an application for 5-HT1A receptor ligands.

Warszycki D, Mordalski S, Kristiansen K, Kafel R, Sylte I, Chilmonczyk Z, Bojarski AJ. Warszycki D, et al. Among authors: kafel r. PLoS One. 2013 Dec 18;8(12):e84510. doi: 10.1371/journal.pone.0084510. eCollection 2013. PLoS One. 2013. PMID: 24367669 Free PMC article.

7

Hydrogen Bonds with Fluorine in Ligand-Protein Complexes-the PDB Analysis and Energy Calculations.

Pietruś W, Kafel R, Bojarski AJ, Kurczab R. Pietruś W, et al. Among authors: kafel r. Molecules. 2022 Feb 2;27(3):1005. doi: 10.3390/molecules27031005. Molecules. 2022. PMID: 35164270 Free PMC article.

8

How can fluorine directly and indirectly affect the hydrogen bonding in molecular systems? - A case study for monofluoroanilines.

Pietruś W, Kurczab R, Kafel R, Machalska E, Kalinowska-Tłuścik J, Hogendorf A, Żylewski M, Baranska M, Bojarski AJ. Pietruś W, et al. Among authors: kafel r. Spectrochim Acta A Mol Biomol Spectrosc. 2021 May 5;252:119536. doi: 10.1016/j.saa.2021.119536. Epub 2021 Feb 3. Spectrochim Acta A Mol Biomol Spectrosc. 2021. PMID: 33588362

9

Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design.

Warszycki D, Struski Ł, Śmieja M, Kafel R, Kurczab R. Warszycki D, et al. Among authors: kafel r. J Chem Inf Model. 2021 Oct 25;61(10):5054-5065. doi: 10.1021/acs.jcim.1c00589. Epub 2021 Sep 21. J Chem Inf Model. 2021. PMID: 34547888

10

Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.

Śliwa P, Kurczab R, Kafel R, Drabczyk A, Jaśkowska J. Śliwa P, et al. Among authors: kafel r. J Mol Model. 2019 Apr 6;25(5):114. doi: 10.1007/s00894-019-3995-6. J Mol Model. 2019. PMID: 30955095

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