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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 - 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



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