Martínez-Rosell G - Search Results

1

SkeleDock: A Web Application for Scaffold Docking in PlayMolecule.

Varela-Rial A, Majewski M, Cuzzolin A, Martínez-Rosell G, De Fabritiis G. Varela-Rial A, et al. Among authors: martinez rosell g. J Chem Inf Model. 2020 Jun 22;60(6):2673-2677. doi: 10.1021/acs.jcim.0c00143. Epub 2020 May 27. J Chem Inf Model. 2020. PMID: 32407111

2

PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations.

Martínez-Rosell G, Giorgino T, De Fabritiis G. Martínez-Rosell G, et al. J Chem Inf Model. 2017 Jul 24;57(7):1511-1516. doi: 10.1021/acs.jcim.7b00190. Epub 2017 Jun 19. J Chem Inf Model. 2017. PMID: 28594549

3

K_DEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks.

Jiménez J, Škalič M, Martínez-Rosell G, De Fabritiis G. Jiménez J, et al. Among authors: martinez rosell g. J Chem Inf Model. 2018 Feb 26;58(2):287-296. doi: 10.1021/acs.jcim.7b00650. Epub 2018 Jan 29. J Chem Inf Model. 2018. PMID: 29309725

4

Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors.

Martinez-Rosell G, Harvey MJ, De Fabritiis G. Martinez-Rosell G, et al. J Chem Inf Model. 2018 Mar 26;58(3):683-691. doi: 10.1021/acs.jcim.7b00625. Epub 2018 Mar 1. J Chem Inf Model. 2018. PMID: 29481075

5

PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations.

Martinez-Rosell G, Lovera S, Sands ZA, De Fabritiis G. Martinez-Rosell G, et al. J Chem Inf Model. 2020 Apr 27;60(4):2314-2324. doi: 10.1021/acs.jcim.9b01209. Epub 2020 Apr 1. J Chem Inf Model. 2020. PMID: 32175736

6

LigVoxel: inpainting binding pockets using 3D-convolutional neural networks.

Skalic M, Varela-Rial A, Jiménez J, Martínez-Rosell G, De Fabritiis G. Skalic M, et al. Among authors: martinez rosell g. Bioinformatics. 2019 Jan 15;35(2):243-250. doi: 10.1093/bioinformatics/bty583. Bioinformatics. 2019. PMID: 29982392

7

PlayMolecule BindScope: large scale CNN-based virtual screening on the web.

Skalic M, Martínez-Rosell G, Jiménez J, De Fabritiis G. Skalic M, et al. Among authors: martinez rosell g. Bioinformatics. 2019 Apr 1;35(7):1237-1238. doi: 10.1093/bioinformatics/bty758. Bioinformatics. 2019. PMID: 30169549

8

PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.

Jiménez J, Sabbadin D, Cuzzolin A, Martínez-Rosell G, Gora J, Manchester J, Duca J, De Fabritiis G. Jiménez J, et al. Among authors: martinez rosell g. J Chem Inf Model. 2019 Mar 25;59(3):1172-1181. doi: 10.1021/acs.jcim.8b00711. Epub 2019 Jan 10. J Chem Inf Model. 2019. PMID: 30586501

9

DeepSite: protein-binding site predictor using 3D-convolutional neural networks.

Jiménez J, Doerr S, Martínez-Rosell G, Rose AS, De Fabritiis G. Jiménez J, et al. Bioinformatics. 2017 Oct 1;33(19):3036-3042. doi: 10.1093/bioinformatics/btx350. Bioinformatics. 2017. PMID: 28575181

10

High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD.

Doerr S, Giorgino T, Martínez-Rosell G, Damas JM, De Fabritiis G. Doerr S, et al. J Chem Theory Comput. 2017 Sep 12;13(9):4003-4011. doi: 10.1021/acs.jctc.7b00480. Epub 2017 Aug 4. J Chem Theory Comput. 2017. PMID: 28723224

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