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ORCIDGerard Martínez-Rosell
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2020 – today
- 2020
[j9]Gerard Martínez-Rosell
, Silvia Lovera, Zara A. Sands, Gianni De Fabritiis:
PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations. J. Chem. Inf. Model. 60(4): 2314-2324 (2020)- [j8]Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis:
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. J. Chem. Inf. Model. 60(6): 2673-2677 (2020)
2010 – 2019
- 2019
- [j7]Miha Skalic, Alejandro Varela-Rial, José Jiménez, Gerard Martínez-Rosell, Gianni De Fabritiis:
LigVoxel: inpainting binding pockets using 3D-convolutional neural networks. Bioinform. 35(2): 243-250 (2019) - [j6]Miha Skalic, Gerard Martínez-Rosell, José Jiménez, Gianni De Fabritiis:
PlayMolecule BindScope: large scale CNN-based virtual screening on the web. Bioinform. 35(7): 1237-1238 (2019) - [j5]José Jiménez, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora, John Manchester, José S. Duca, Gianni De Fabritiis:
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks. J. Chem. Inf. Model. 59(3): 1172-1181 (2019) - 2018
- [j4]José Jiménez, Miha Skalic, Gerard Martínez-Rosell, Gianni De Fabritiis:
KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks. J. Chem. Inf. Model. 58(2): 287-296 (2018) - [j3]Gerard Martínez-Rosell, Matt J. Harvey, Gianni De Fabritiis:
Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. J. Chem. Inf. Model. 58(3): 683-691 (2018) - 2017
- [j2]José Jiménez, Stefan Doerr, Gerard Martínez-Rosell, Alexander S. Rose, Gianni De Fabritiis:
DeepSite: protein-binding site predictor using 3D-convolutional neural networks. Bioinform. 33(19): 3036-3042 (2017) - [j1]Gerard Martínez-Rosell, Toni Giorgino, Gianni De Fabritiis:
PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations. J. Chem. Inf. Model. 57(7): 1511-1516 (2017)
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