Barril X - Search Results

1

Solvents to Fragments to Drugs: MD Applications in Drug Design.

Defelipe LA, Arcon JP, Modenutti CP, Marti MA, Turjanski AG, Barril X. Defelipe LA, et al. Among authors: barril x. Molecules. 2018 Dec 11;23(12):3269. doi: 10.3390/molecules23123269. Molecules. 2018. PMID: 30544890 Free PMC article. Review.

2

Molecular simulation methods in drug discovery: a prospective outlook.

Barril X, Luque FJ. Barril X, et al. J Comput Aided Mol Des. 2012 Jan;26(1):81-6. doi: 10.1007/s10822-011-9506-1. Epub 2011 Dec 8. J Comput Aided Mol Des. 2012. PMID: 22160626

3

TuberQ: a Mycobacterium tuberculosis protein druggability database.

Radusky L, Defelipe LA, Lanzarotti E, Luque J, Barril X, Marti MA, Turjanski AG. Radusky L, et al. Among authors: barril x. Database (Oxford). 2014 May 8;2014(0):bau035. doi: 10.1093/database/bau035. Print 2014. Database (Oxford). 2014. PMID: 24816183 Free PMC article.

4

Docking-undocking combination applied to the D3R Grand Challenge 2015.

Ruiz-Carmona S, Barril X. Ruiz-Carmona S, et al. Among authors: barril x. J Comput Aided Mol Des. 2016 Sep;30(9):805-815. doi: 10.1007/s10822-016-9979-z. Epub 2016 Oct 5. J Comput Aided Mol Des. 2016. PMID: 27709317

5

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.

Arcon JP, Defelipe LA, Modenutti CP, López ED, Alvarez-Garcia D, Barril X, Turjanski AG, Martí MA. Arcon JP, et al. Among authors: barril x. J Chem Inf Model. 2017 Apr 24;57(4):846-863. doi: 10.1021/acs.jcim.6b00678. Epub 2017 Mar 31. J Chem Inf Model. 2017. PMID: 28318252

6

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening.

Radusky L, Ruiz-Carmona S, Modenutti C, Barril X, Turjanski AG, Martí MA. Radusky L, et al. Among authors: barril x. J Chem Inf Model. 2017 Aug 28;57(8):1741-1746. doi: 10.1021/acs.jcim.7b00241. Epub 2017 Jul 27. J Chem Inf Model. 2017. PMID: 28700230

7

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR.

Westermaier Y, Ruiz-Carmona S, Theret I, Perron-Sierra F, Poissonnet G, Dacquet C, Boutin JA, Ducrot P, Barril X. Westermaier Y, et al. Among authors: barril x. J Comput Aided Mol Des. 2017 Aug;31(8):755-775. doi: 10.1007/s10822-017-0040-7. Epub 2017 Jul 15. J Comput Aided Mol Des. 2017. PMID: 28712038

8

Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions.

Arcon JP, Defelipe LA, Modenutti CP, López ED, Alvarez Garcia D, Barril X, Turjanski AG, Martí MA. Arcon JP, et al. Among authors: barril x. J Chem Inf Model. 2018 Jun 25;58(6):1312. doi: 10.1021/acs.jcim.8b00299. Epub 2018 Jun 13. J Chem Inf Model. 2018. PMID: 29897744 No abstract available.

9

Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery.

Majewski M, Ruiz-Carmona S, Barril X. Majewski M, et al. Among authors: barril x. Methods Mol Biol. 2018;1824:195-215. doi: 10.1007/978-1-4939-8630-9_11. Methods Mol Biol. 2018. PMID: 30039408

10

Predicting how drug molecules bind to their protein targets.

Rachman MM, Barril X, Hubbard RE. Rachman MM, et al. Among authors: barril x. Curr Opin Pharmacol. 2018 Oct;42:34-39. doi: 10.1016/j.coph.2018.07.001. Epub 2018 Jul 21. Curr Opin Pharmacol. 2018. PMID: 30041063 Review.

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