Original articles in indexed journals - GPCR Drug Discovery

Torrens-Fontanals M, Stepniewski TM, Gloriam DE, Selent J. Structural dynamics bridge the gap between the genetic and functional levels of GPCRs. Curr Opin Struct Biol, 2021; 69: 150-159. PMID: 34052782 . DOI: 10.1016/j.sbi.2021.04.005.

2021

Original articles in indexed journals - GPCR Drug Discovery

Kapla J, Rodríguez-Espigares I, Ballante F, Selent J, Carlsson J. Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? . PLoS Comput Biol, 2021; 17(5): e1008936. PMID: 33983933 . DOI: 10.1371/journal.pcbi.1008936.

2021

Original articles in indexed journals - Systems Pharmacology

Sánchez-Cruz N, Medina-Franco JL, Mestres J, Barril X. Extended connectivity interaction features: improving binding affinity prediction through chemical description. Bioinformatics, 2021; 37(10):1376-1382. PMID: 33226061 . DOI: 10.1093/bioinformatics/btaa982.

2021

Original articles in indexed journals - Computational Science

Doerr S, Majewski M, Pérez A, Krämer A, Clementi C, Noe F, Giorgino T, De Fabritiis G. TorchMD: A Deep Learning Framework for Molecular Simulations. J Chem Theory Comput, 2021; 13;17(4): 2355-2363. PMID: 33729795 . DOI: 10.1021/acs.jctc.0c01343.

2021

Original articles in indexed journals - Integrative Biomedical Informatics

Martín-Sánchez A, Piñero J, Nonell L, Arnal M, Ribe EM, Nevado-Holgado A, Lovestone S, Sanz F, Furlong LI, Valverde O. Comorbidity between Alzheimer's disease and major depression: a behavioural and transcriptomic characterization study in mice. Alzheimers Res Ther, 2021;13(1):73. PMID: 33795014 . DOI: 10.1186/s13195-021-00810-x.

2021

Original articles in indexed journals - Functional Genomics

Costa D, Bonet N, Solé A, González de Aledo-Castillo JM, Sabidó E, Casals F, Rovira C, Nadal A, Marin JL, Cobo T, Castelo R. Genome-wide postnatal changes in immunity following fetal inflammatory response. FEBS J, 2021; 288(7): 2311-2331. PMID: 33006196 . DOI: 10.1111/febs.15578.

2021

Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics

Pastor M, Gómez-Tamayo JC, Sanz F. Flame: an open source framework for model development, hosting, and usage in production environments. J Cheminform, 2021; 13(1): 31 DOI: https://doi.org/10.1186/s13321-021-00509-z.

2021

Original articles in indexed journals - GPCR Drug Discovery

Ågren R, Stepniewski TM, Zeberg H, Selent J, Sahlholm K. Dopamine D2 Receptor Agonist Binding Kinetics-Role of a Conserved Serine Residue. Int J Mol Sci, 2021; 22 (8): 4078. PMID: 33920848 . DOI: 10.3390/ijms22084078.

2021

Original articles in indexed journals - Integrative Biomedical Informatics

Mortier P, Vilagut G, Ferrer M, Alayo I, Bruffaerts R, Cristóbal-Narváez P, Del Cura-González I, Domènech-Abella J, Felez-Nobrega M, Olaya B, Pijoan JI, Vieta E, Pérez-Solà V, Kessler RC, Haro JM, Alonso J; MINDCOVID Working group. Thirty-day suicidal thoughts and behaviours in the Spanish adult general population during the first wave of the Spain COVID-19 pandemic. Epidemiol Psychiatr Sci, 2021; 30:e19. PMID: 34187614 . DOI: 10.1017/S2045796021000093.

2021

Original articles in indexed journals - Integrative Biomedical Informatics - PharmacoInformatics

Pognan F, Steger-Hartmann T, Díaz C, Blomberg N, Bringezu F, Briggs K, Callegaro G, Capella-Gutierrez S, Centeno E, Corvi J, Drew P, Drewe WC, Fernández JM, Furlong LI, Guney E, Kors JA, Mayer MA, Pastor M, Piñero J, Ramírez-Anguita JM, Ronzano F, Rowell P, Saüch-Pitarch J, Valencia A, van de Water B, van der Lei J, van Mulligen E, Sanz F. The eTRANSAFE Project on Translational Safety Assessment through Integrative Knowledge Management: Achievements and Perspectives. Pharmaceuticals (Basel), 2021; 14(3):237 DOI: 10.3390/ph14030237.

2021