Original articles in indexed journals - Structural Bioinformatics

Marín-López MA, Planas-Iglesias J, Aguirre-Plans J, Bonet J, Garcia-Garcia J, Fernandez-Fuentes N, Oliva B. On the mechanisms of protein interactions: predicting their affinity from unbound tertiary structures. Bioinformatics, 2018; 34; 4:  592-598. PMID: 29028891 . DOI: 10.1093/bioinformatics/btx616.

2018

Original articles in indexed journals - Computational RNA Biology

Pagès A, Dotu I, Pallarès-Albanell J, Martí E, Guigó R, Eyras E. The discovery potential of RNA processing profiles. Nucleic Acids Res, 2018;  16; 46(3): e15. PMID: 29155959 . DOI: 10.1093/nar/gkx1115.

2018

Original articles in indexed journals - Computational Science

Martinez-Rosell G, Harvey MJ, De Fabritiis G. Molecular Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. J Chem Inf Model, 2018 . PMID: 29481075 . DOI: 10.1021/acs.jcim.7b00625.

2018

Original articles in indexed journals - Computational Science

Pérez A, Martínez-Rosell G, De Fabritiis G. Simulations meet machine learning in structural biology. Curr Opin Struct Biol, 2018; 49: 139-144 . PMID: 29477048 . DOI: 10.1016/j.sbi.2018.02.004.

2018

Original articles in indexed journals - PharmacoInformatics

Nolte TM, Pinto-Gil K, Hendriks AJ, Ragas AMJ, Pastor M. Quantitative structure-activity relationships for primary aerobic biodegradation of organic chemicals in pristine surface waters: starting points for predicting biodegradation under acclimatization. Environ Sci Process Impacts, 2018; 24; 20(1):157-170. PMID: 29192704 . DOI: 10.1039/c7em00375g.

2018

Original articles in indexed journals - Computational Science

Ferruz N, Doerr S, Vanase-Frawley MA, Zou Y, Chen X, Marr ES, Nelson RT, Kormos BL, Wager TT, Hou X, Villalobos A, Sciabola S, De Fabritiis G. Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs. Sci Rep, 2018; 8(1): 897 . PMID: 29343833 . DOI: 10.1038/s41598-018-19345-7.

2018

Original articles in indexed journals - Evolutionary Genomics

Faherty SL, Villanueva-Cañas JL, Blanco MB, Albà MM, Yoder AD. Transcriptomics in the wild: hibernation physiology in free-ranging dwarf lemurs. Mol Ecol, 2018 . PMID: 29319912 . DOI: 10.1111/mec.14483.

2018

Original articles in indexed journals - Computational Science

Jiménez Luna J, Skalic M, Martinez-Rosell G, De Fabritiis G. K-DEEP: Protein-ligand absolute binding affinity prediction via 3D-convolutional neural networks. J Chem Inf Model, 2018 . PMID: 29309725 . DOI: 10.1021/acs.jcim.7b00650.

2018

Original articles in indexed journals - PharmacoInformatics

Delp J., Gutbier S., Klima S., Hoelting L., Pinto-Gil K., Hsieh J.H., Aichem M., Klein K., Schreiber F., Tice R.R., Pastor M., Behl M., Leist M. A high-throughput approach to identify specific neurotoxicants/ developmental toxicants in human neuronal cell function assays. ALTEX, 2018.. PMID: 29423527 . DOI: 10.14573/altex.1712182.

2018

PhD Thesis - PharmacoInformatics

López Massaguer, O. Development of informatic tools for extracting biomedical data from open and proprietary data sources with predictive purposes. Universitat Pompeu Fabra. December, 14th 2017. Thesis Director: Pastor M.

2017