Computer Science
Listando 13 trabajos del autor/autora 38
Lista de trabajos en el área Computer Science
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Article
K-DEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
Jimenez, Jose; Skalic, Miha; Martinez-Rosell, Gerard; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2018)
DOI /
10.1021/acs.jcim.7b00650
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41
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1
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2
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Article
DeepSite: protein-binding site predictor using 3D-convolutional neural networks
Jimenez, J.; Doerr, S.; Martinez-Rosell, G.; Rose, A. S.; De Fabritiis, G.
BIOINFORMATICS
1367-4803 (2017)
DOI /
10.1093/bioinformatics/btx350
Bronze
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38
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Article
Shape-Based Generative Modeling for de Novo Drug Design
Skalic, Miha; Jimenez, Jose; Sabbadin, Davide; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.8b00706
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27
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A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
Galvelis, Raimondas; Doerr, Stefan; Damas, Joao M.; Harvey, Matt J.; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.9b00439
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28
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PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations
Martinez-Rosell, Gerard; Lovera, Silvia; Sands, Zara A.; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.9b01209
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31
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PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations
Martinez-Rosell, Gerard; Giorgino, Toni; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2017)
DOI /
10.1021/acs.jcim.7b00190
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16
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Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations
Herrera-Nieto, Pablo; Perez, Adria; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.0c00381
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16
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PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks
Jimenez, Jose; Sabbadin, Davide; Cuzzolin, Alberto; Martinez-Rosell, Gerard; Gora, Jacob; Manchester, John; Duca, Jose; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.8b00711
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10
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Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors
Martinez-Rosell, Gerard; Harvey, Matt J.; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2018)
DOI /
10.1021/acs.jcim.7b00625
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7
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SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
Varela-Rial, Alejandro; Majewski, Maciej; Cuzzolin, Alberto; Martinez-Rosell, Gerard; de Fabritiis, Gianni
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.0c00143
Green submitted
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9
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LigVoxel: inpainting binding pockets using 3D-convolutional neural networks
Skalic, Miha; Varela-Rial, Alejandro; Jimenez, Jose; Martinez-Rosell, Gerard; de Fabritiis, Gianni
BIOINFORMATICS
1367-4803 (2019)
DOI /
10.1093/bioinformatics/bty583
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3
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PlayMolecule BindScope: large scale CNN-based virtual screening on the web
Skalic, Miha; Martinez-Rosell, Gerard; Jimenez, Jose; de Fabritiis, Gianni
BIOINFORMATICS
1367-4803 (2019)
DOI /
10.1093/bioinformatics/bty758
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1
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Review
Structure based virtual screening: Fast and slow
Varela-Rial, Alejandro; Majewski, Maciej; de Fabritiis, Gianni
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
1759-0876 (2021)
DOI /
10.1002/wcms.1544
