Tresadern G - Search Results

1

The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions.

Tresadern G, Tatikola K, Cabrera J, Wang L, Abel R, van Vlijmen H, Geys H. Tresadern G, et al. J Chem Inf Model. 2022 Feb 14;62(3):703-717. doi: 10.1021/acs.jcim.1c01214. Epub 2022 Jan 21. J Chem Inf Model. 2022. PMID: 35061383

2

Conformational sampling with stochastic proximity embedding and self-organizing superimposition: establishing reasonable parameters for their practical use.

Tresadern G, Agrafiotis DK. Tresadern G, et al. J Chem Inf Model. 2009 Dec;49(12):2786-800. doi: 10.1021/ci9001926. J Chem Inf Model. 2009. PMID: 19919051

3

Extending kinome coverage by analysis of kinase inhibitor broad profiling data.

Jacoby E, Tresadern G, Bembenek S, Wroblowski B, Buyck C, Neefs JM, Rassokhin D, Poncelet A, Hunt J, van Vlijmen H. Jacoby E, et al. Among authors: tresadern g. Drug Discov Today. 2015 Jun;20(6):652-8. doi: 10.1016/j.drudis.2015.01.002. Epub 2015 Jan 14. Drug Discov Today. 2015. PMID: 25596550 Review.

4

Application of Free Energy Perturbation for the Design of BACE1 Inhibitors.

Ciordia M, Pérez-Benito L, Delgado F, Trabanco AA, Tresadern G. Ciordia M, et al. Among authors: tresadern g. J Chem Inf Model. 2016 Sep 26;56(9):1856-71. doi: 10.1021/acs.jcim.6b00220. Epub 2016 Aug 24. J Chem Inf Model. 2016. PMID: 27500414

5

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study.

Keränen H, Pérez-Benito L, Ciordia M, Delgado F, Steinbrecher TB, Oehlrich D, van Vlijmen HW, Trabanco AA, Tresadern G. Keränen H, et al. Among authors: tresadern g. J Chem Theory Comput. 2017 Mar 14;13(3):1439-1453. doi: 10.1021/acs.jctc.6b01141. Epub 2017 Feb 3. J Chem Theory Comput. 2017. PMID: 28103438

6

Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling.

Tresadern G, Trabanco AA, Pérez-Benito L, Overington JP, van Vlijmen HWT, van Westen GJP. Tresadern G, et al. J Chem Inf Model. 2017 Dec 26;57(12):2976-2985. doi: 10.1021/acs.jcim.7b00338. Epub 2017 Dec 12. J Chem Inf Model. 2017. PMID: 29172488 Free PMC article.

7

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.

Pérez-Benito L, Keränen H, van Vlijmen H, Tresadern G. Pérez-Benito L, et al. Among authors: tresadern g. Sci Rep. 2018 Mar 20;8(1):4883. doi: 10.1038/s41598-018-23039-5. Sci Rep. 2018. PMID: 29559702 Free PMC article.

8

Predicting Activity Cliffs with Free-Energy Perturbation.

Pérez-Benito L, Casajuana-Martin N, Jiménez-Rosés M, van Vlijmen H, Tresadern G. Pérez-Benito L, et al. Among authors: tresadern g. J Chem Theory Comput. 2019 Mar 12;15(3):1884-1895. doi: 10.1021/acs.jctc.8b01290. Epub 2019 Mar 1. J Chem Theory Comput. 2019. PMID: 30776226

9

Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5.

Llinas Del Torrent C, Casajuana-Martin N, Pardo L, Tresadern G, Pérez-Benito L. Llinas Del Torrent C, et al. Among authors: tresadern g. J Chem Inf Model. 2019 May 28;59(5):2456-2466. doi: 10.1021/acs.jcim.8b00924. Epub 2019 Mar 12. J Chem Inf Model. 2019. PMID: 30811196

10

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4.

Wright DW, Wan S, Meyer C, van Vlijmen H, Tresadern G, Coveney PV. Wright DW, et al. Among authors: tresadern g. Sci Rep. 2019 Apr 12;9(1):6017. doi: 10.1038/s41598-019-41758-1. Sci Rep. 2019. PMID: 30979914 Free PMC article.

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