PhD Thesis - Integrative Biomedical Informatics - GPCR Drug Discovery

Torrens Fontanals, M. Making protein dynamics FAIR: Research platforms for the collection, dissemination, and analysis of molecular dynamics simulations. Universitat Pompeu Fabra. February, 11th 2022. Thesis Directors: Sanz F, Selent J.

2022

Original articles in indexed journals - GPCR Drug Discovery

Kolb P, Kenakin T, Alexander SPH, Bermudez M, Bohn LM, Breinholt CS, Bouvier M, Hill SJ, Kostenis E, Martemyanov KA, Neubig RR, Onaran HO, Rajagopal S, Roth BL, Selent J, Shukla AK, Sommer ME, Gloriam DE. Community guidelines for GPCR ligand bias: IUPHAR review 32. Br J Pharmacol, 2022. PMID: 35106752 . DOI: 10.1111/bph.15811.

2022

Original articles in indexed journals - GPCR Drug Discovery

Torrens-Fontanals M, Peralta-García A, Talarico C, Guixà-González R, Giorgino T, Selent J. SCoV2-MD: a database for the dynamics of the SARS-CoV-2 proteome and variant impact predictions. Nucleic Acids Res, 2022; 50(D1): D858-D866. PMID: 34761257 . DOI: 10.1093/nar/gkab977.

2022

Original articles in indexed journals - GPCR Drug Discovery

Peralta-Garcia A, Torrens-Fontanals M, Stepniewski TM, Grau-Expósito J, Perea D, Ayinampudi V, Waldhoer M, Zimmermann M, Buzón MJ, Genescà M, Selent J. Entrectinib-A SARS-CoV-2 Inhibitor in Human Lung Tissue (HLT) Cells. Int J Mol Sci, 2021; 22(24):13592. PMID: 34948390 . DOI: 10.3390/ijms222413592.

2021

Original articles in indexed journals - GPCR Drug Discovery

Giubilaro J, Schuetz DA, Stepniewski T, Namkung Y, Khoury E, Lara-Márquez M, Campbell S, Beautrait A, Armando S, Radresa O, Duchaine J, Lamarche-Vane N, Claing A, Selent J, Bouvier M, Marinier A, Laporte SA*. Discovery of a dual Ras and ARF6 inhibitor from a GPCR endocytosis screen. Nat Commun 2021; 12(1): 4688. PMID: 34344896 . DOI: 10.1038/s41467-021-24968-y.

2021

Original articles in indexed journals - GPCR Drug Discovery

Stepniewski TM, Mancini A, Agren R, Torrens-Fontanals M, M Semache, Bouvier M, Sahlholm K, Breton B, Selent J . Mechanistic insights into dopaminergic and serotonergic neurotransmission-concerted interactions with helices 5 and 6 drive the functional outcome. Chem Sci, 2021; 2; 12(33): 10990-11003.. PMID: 34522296 . DOI: 10.1039/D1SC00749A.

2021

Original articles in indexed journals - GPCR Drug Discovery

Kumar GA, Sarkar P, Stepniewski T, Jafurulla M, Singh SP, Selent J*, Chattopadhyay A*. A molecular sensor for cholesterol in the human serotonin 1A receptor. Sci Adv 2021; 7(30): eabh2922. PMID: 34301606 . DOI: 10.1126/sciadv.abh2922.

2021

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 - 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