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Publications

Results 1 - 10 of about 73

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. 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. DOI: 10.1021/acs.jcim.8b00706.

2019

Original articles in indexed journals - Computational Science

Jiménez Luna J, Sabbadin D, Cuzzolin A, Martínez-Rosell G, Gora J, Manchester J, Duca JS, De Fabritiis G. PathwayMap: Molecular pathway association with self-normalizing neural networks. J Chem Inf Model, 2018 DOI:  10.1021/acs.jcim.8b00711.

2018

Original articles in indexed journals - Computational Science

Skalic M, Martínez-Rosell G, Jiménez J, De Fabritiis G. PlayMolecule BindScope: Large scale CNN-based virtual screening on the web. Bioinformatics bty758, 2018. PMID: 30169549 . DOI: 10.1093/bioinformatics/bty758.

2018

Original articles in indexed journals - Computational Science

Skalic M, Varela-Rial A, Jiménez J, Martínez-Rosell G, De Fabritiis G. LigVoxel: Inpainting binding pockets using 3D-convolutional neural networks Bioinformatics, bty583. 2018 . PMID: 29982392 . DOI: 10.1093/bioinformatics/bty667.

2018

Original articles in indexed journals - Computational Science

Martinez-Rosell G, Harvey MJ, De Fabritiis G. Molecular Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. J Chem Inf Model, 2018; 58(3): 683-691. PMID: 29481075 . DOI: 10.1021/acs.jcim.7b00625.

2018

Original articles in indexed journals - Computational Science

Pérez A, Martínez-Rosell G, De Fabritiis G. Simulations meet machine learning in structural biology. Curr Opin Struct Biol, 2018; 49: 139-144. PMID: 29477048 . DOI: 10.1016/j.sbi.2018.02.004.

2018

Original articles in indexed journals - Computational Science

De Mol E, Szulc E, Di Sanza C, Martínez-Cristóbal P, Bertoncini CW, Fenwick RB, Frigolé-Vivas M, Masín M, Hunter I, Buzón V, Brun-Heath I, García J, De Fabritiis G, Estébanez-Perpiñá E, McEwan IJ, Nebreda ÁR, Salvatella X. Regulation of Androgen Receptor Activity by Transient Interactions of Its Transactivation Domain with General Transcription Regulators. Structure, 2018; 26(1): 145-152. e3. PMID: 29225078 . DOI: 10.1016/j.str.2017.11.007.

2018

Original articles in indexed journals - Computational Science

Ferruz N, Doerr S, Vanase-Frawley MA, Zou Y, Chen X, Marr ES, Nelson RT, Kormos BL, Wager TT, Hou X, Villalobos A, Sciabola S, De Fabritiis G. Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs. Sci Rep, 2018; 8(1): 897. PMID: 29343833 . DOI: 10.1038/s41598-018-19345-7.

2018



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