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

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; 59(3): 1172-1181. PMID: 30586501 . 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, 2018; 35 (2): 243-250 15 . 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