Original articles in indexed journals - Integrative Biomedical Informatics

Besso MJ, Montivero L, Lacunza E, Argibay MC, Abba M, Furlong LI, Colas E, Gil-Moreno A, Reventos J, Bello R, Vazquez-Levin MH. Identification of early stage recurrence endometrial cancer biomarkers using bioinformatics tools. Oncol Rep, 2020; 44(3): 873-886. PMID: 32705231 . DOI: 10.3892/or.2020.7648.

2020

Other - Structural Bioinformatics

Meseguer A, Arman F, Fornes O, Molina-Fernández R, Bonet J, Fernandez-Fuentes N, Oliva B. On the prediction of DNA-binding preferences of C2H2-ZF domains using structural models: application on human CTCF. NAR Genom Bioinform, 2020; 2(3): lqaa046. PMID: 33575598 . DOI: 10.1093/nargab/lqaa046.

2020

Original articles in indexed journals - GPCR Drug Discovery

Baidya M, Kumari P, Dwivedi-Agnihotri H, Pandey S, Chaturvedi M, Stepniewski T, Kawakami K, Cao Y, Laporte SA, Selent J, Inoue A, Shukla AK. Key phosphorylation sites in GPCRs orchestrate the contribution of ?-Arrestin 1 in ERK1/2 activation. Embo Rep, 2020; e49886. PMID: 32715625 . DOI: 10.15252/embr.201949886.

2020

Original articles in indexed journals - Computational Science

Herrera-Nieto P, Pérez A, De Fabritiis G. Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations. Sci Rep, 2020;10(1): 12402. PMID: 32709860 . DOI: 10.1038/s41598-020-69322-2.

2020

Original articles in indexed journals - Computational Science

Herrera-Nieto P, Pérez A, De Fabritiis G. Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations. J Chem Inf Model, 2020; 60:10; 5003-5010. PMID: 32786705 . DOI: 10.1021/acs.jcim.0c00381.

2020

Original articles in indexed journals - GPCR Drug Discovery

Torrens-Fontanals M, Stepniewski TM, Aranda-García D, Morales-Pastor A, Medel-Lacruz B, Selent J. How Do Molecular Dynamics Data Complement Static Structural Data of GPCRs. Int J Mol Sci, 2020; 21(16):5933. PMID: 32824756 . DOI: 10.3390/ijms21165933.

2020

Original articles in indexed journals - Computational Science

Pérez A, Herrera-Nieto P, Doerr S, De Fabritiis G. AdaptiveBandit: A multi-armed bandit framework for adaptive sampling in molecular simulations. J Chem Theory Comput, 2020; 16(7): 4685-4693. PMID: 32539384 . DOI: 10.1021/acs.jctc.0c00205.

2020

Original articles in indexed journals - PharmacoInformatics

Krebs A, van Vugt-Lussenburg BMA, Waldmann T et al (including Pastor M). The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods. Arch Toxicol, 2020. PMID: 32632539 . DOI: https://doi.org/10.1007/s00204-020-02802-6.

2020

Original articles in indexed journals - Integrative Biomedical Informatics

Leis A, Mayer MA, Ronzano F, Torrens M, Castillo C, Furlong LI, Sanz F. Clinical-Based and Expert Selection of Terms Related to Depression for Twitter Streaming and Language Analysis. Stud Health Technol Inform, 2020; 270: 921-925. PMID: 32570516 . DOI: 10.3233/SHTI200296.

2020

Original articles in indexed journals - Systems Pharmacology

Johnson C, Ahlberg E, Anger LT et al (including Mestres J). Skin sensitization in silico protocol. Regul Toxicol Pharmacol, 2020; 116:104688. PMID: 32621976 . DOI: 10.1016/j.yrtph.2020.104688.

2020