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Results 11 - 20 of about 110

Original articles in indexed journals - Computational Science

Martinez-Rosell  G, Lovera S, Sands ZA, De Fabritiis G. PlayMolecule CrypticScout: Predicting Protein Cryptic Sites using Mixed-Solvent Molecular Simulations. J Chem Inf Model, 2020; 60 (4): 2314-2324. PMID: 32175736 . DOI: 10.1021/acs.jcim.9b01209.

2020

Original articles in indexed journals - Computational Science

Noé F, De Fabritiis G, Clementi C. Machine learning for protein folding and dynamics. Curr Opin Struct Biol, 2020; 60: 77-84 . PMID: 31881449 . DOI: 10.1016/j.sbi.2019.12.005.

2020

Original articles in indexed journals - Computational Science

Dainese E, Oddi S, Simonetti M, Sabatucci A, Angelucci CB, Ballone A, Dufrusine B, Fezza F, De Fabritiis G, Maccarrone M. The endocannabinoid hydrolase FAAH is an allosteric enzyme. Sci Rep, 2020; 10(1): 2292. PMID: 32041998 . DOI: 10.1038/s41598-020-59120-1.

2020

Original articles in indexed journals - Computational Science

Merz Jr KM, De Fabritiis G, Wei G. Generative Models for Molecular Design. J Chem Inf Model, 2020; 60(12): 5635-5636. PMID: 33378853 . DOI: 10.1021/acs.jcim.0c01388..

2020

PhD Thesis - Computational Science

Jiménez Luna J. Machine learning in structural biology and chemoinformatics: driving drug discovery one epoch at a time. Universitat Pompeu Fabra. October 24th, 2019. Thesis Director: De Fabritiis G.

2019

Original articles in indexed journals - Computational Science

Jiménez-Luna J, Pérez-Benito L, Martínez-Rosell G, Sciabola S, Torella R, Tresadern G, De Fabritiis G. DeltaDelta neural networks for lead optimization of small molecule potency. Chem Sci, 2019; 10 (47): 10911-10918 DOI: 10.1039/C9SC04606B.

2019

Original articles in indexed journals - Computational Science

Skalic M, Sabbadin D, Sattarov B, Sciabola S, De Fabritiis G. From Target to Drug: Generative Modeling for Multimodal Structure-Based Ligand Design. Mol Pharm. 2019; 16(10): 4282-4291. PMID: 31437001 . DOI: 10.1021/acs.molpharmaceut.9b00634.

2019

Original articles in indexed journals - Computational Science

Galvelis R, Doerr S, Damas JM, Harvey M, De Fabritiis G. A Scalable Molecular Force Field Parameterization Method Based on Quantum-Level Machine Learning. J Chem Inf Model, 2019; 59:8; 3485-3493. PMID: 31322877 . DOI: 10.1021/acs.jcim.9b00439.

2019

Original articles in indexed journals - Computational Science

Landin EJ, Lovera S, de Fabritiis G, Kelm S, Mercier J, MacMillan D, Sessions R, Taylor R, Sands ZA, Joedicke L, Crump MP. The Aminotriazole Antagonist Cmpd-1 Stabilises a Novel Inactive State of the Adenosine 2A Receptor. Angew Chem Int Ed Engl, 2019; 58(28): 9399- 9403. PMID: 31095849 . DOI: 10.1002/anie.201902852.

2019



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