Original articles in indexed journals - Integrative Biomedical Informatics - Computational Science - GPCR Drug Discovery

Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS et al (including Selent J, Sanz F, de Fabritiis G). GPCRmd uncovers the dynamics of the 3D-GPCRome. Nat Methods, 2020; 17(8): 777-787. PMID: 32661425 . DOI: 10.1038/s41592-020-0884-y  .

2020

Original articles in indexed journals - Computational Science

Varela-Rial A, Majewski M, Cuzzolin A, Martinez-Rosell G, De Fabritiis G. SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. J Chem Inf Model, 2020; 60(6): 2673-2677. PMID: 32407111 . DOI: 10.1021/acs.jcim.0c00143.

2020

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

Original articles in indexed journals - Computational Science

Lovera S^*, Cuzzolin A, Kelm S, de Fabritiis G, Sands ZA^*. Reconstruction of apo A2A receptor activation pathways reveal ligand-competent intermediates and state-dependent cholesterol hotspots. Sci Rep 2019; 9: 14199.. PMID: 31578448 . DOI: 10.1038/s41598-019-50752-6.

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