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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 - Systems Pharmacology
Olivés J, Mestres J. Closing the Gap between Therapeutic Use and Mode of Action in Remedial Herbs. Front Pharmacol, 2019; 10: 1132. PMID: 31632273 . DOI: 10.3389/fphar.2019.01132.
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 Sep 10;. PMID: 31437001 . DOI: 10.1021/acs.molpharmaceut.9b00634.
2019
Original articles in indexed journals - GPCR Drug Discovery
Ghosh E, Dwivedi H, Baidya M, Srivastava A, Kumari P, Stepniewski T, Kim HR, Lee MH, van Gastel J, Chaturvedi M, Roy D, Pandey S, Maharana J, Guixà-González R, Luttrell LM, Chung KY, Dutta S, Selent J, Shukla AK. Conformational Sensors and Domain Swapping Reveal Structural and Functional Differences between β-Arrestin Isoforms. Cell Rep 2019; 28(13): 3287-3299.e6. PMID: 31553900 . DOI: 10.1016/j.celrep.2019.08.053.
2019
Original articles in indexed journals - GPCR Drug Discovery
Abraham MJ, Apostolov RP, Barnoud J, Bauer P, Blau C, Bonvin AMJJ, Chavent M, Chodera JD, Condic-Jurkic K, Delemotte L, Grubmüller H, Howard RJ, Jordan EJ, Lindal E, Ollila OHS, Selent J, Smith DGA, Stansfeld PJ, Tiemann JKS, Trellet M, Woods CJ, Zhmurov A. Sharing Data from Molecular Simulations. J Chem Inf Model. 2019. PMID: 31525920 . DOI: 10.1021/acs.jcim.9b00665.
2019
Original articles in indexed journals - Computational Science
Galvelis R, Doerr S, Damas JM, Harvey M, De Fabritiis G. PlayMolecule Parameterize: a Scalable Molecular Force Field Parameterization Method Based on Quantum-Level Machine Learning. J Chem Inf Model, 2019. PMID: 31322877 . DOI: 10.1021/acs.jcim.9b00439.
2019
Original articles in indexed journals - GPCR Drug Discovery
Karoussiotis C, Martí-Solano M, Stepniewski T, Symeonof A, Selent J, Georgoussi Z. A highly conserved δ‐opioid receptor region determines RGS4 interaction. FEBS J, 2019. PMID: 31386272 . DOI: 10.1111/febs.15033.
2019
Original articles in indexed journals - Integrative Biomedical Informatics
Leis A, Ronzano F, Mayer MA, Furlong LI, Sanz F. Detecting Signs of Depression in Tweets in Spanish: Behavioral and Linguistic Analysis. J Med Internet Res, 2019; 21(6): e14199. . PMID: 31250832 . DOI: 10.2196/14199.
2019
Original articles in indexed journals - Systems Pharmacology
Dyballa S, Miñana R, Rubio-Brotons M, Cornet C, Pederzani T, Escaramis G, Garcia-Serna R, Mestres J, Terriente J. Comparison of zebrafish larvae and hiPSC cardiomyocytes for predicting drug induced cardiotoxicity in humans. Toxicol Sci, 2019. PMID: 31359052 . DOI: 10.1093/toxsci/kfz165.
2019
