Computer Science


  Listando 9 trabajos del autor/autora 37
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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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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Article 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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Article 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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Article 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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Article 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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Article 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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Article 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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Article 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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