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Results 11 - 20 of about 90

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

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

Original articles in indexed journals - Computational Science

Wang J, Olsson S, Wehmeyer C, Pérez A, Charron NE, de Fabritiis G, Noé F, Clementi C. Machine Learning of Coarse-Grained Molecular Dynamics Force Fields. ACS Cent Sci. 2019; 5(5): 755-767. PMID: 31139712 . DOI: 10.1021/acscentsci.8b00913.

2019

Original articles in indexed journals - Computational Science

Skalic M, Jiménez Luna J, Sabbadin D, De Fabritiis G. Shape-Based Generative Modeling for de-novo Drug Design. J Chem Inf Model, 2019; 59 (3): 1205-1214. PMID: 30762364 . DOI: 10.1021/acs.jcim.8b00706.

2019



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