Pharmacology & Toxicology
Listando 11 trabajos del autor/autora 38
Lista de trabajos en el área Pharmacology & Toxicology
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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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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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20
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From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design
Skalic, Miha; Sabbadin, Davide; Sattarov, Boris; Sciabola, Simone; de Fabritiis, Gianni
MOLECULAR PHARMACEUTICS
1543-8384 (2019)
DOI /
10.1021/acs.molpharmaceut.9b00634
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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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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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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
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Review
Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale
Martinez-Rosell, Gerard; Giorgino, Toni; Harvey, Matt J.; de Fabritiis, Gianni
CURRENT TOPICS IN MEDICINAL CHEMISTRY
1568-0266 (2017)
DOI /
10.2174/1568026617666170414142549
