C
Cristina Valls
Researcher at Rovira i Virgili University
Publications - 29
Citations - 1251
Cristina Valls is an academic researcher from Rovira i Virgili University. The author has contributed to research in topics: Virtual screening & Peroxisome proliferator-activated receptor. The author has an hindex of 14, co-authored 28 publications receiving 936 citations.
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Journal ArticleDOI
Molecular fingerprint similarity search in virtual screening.
Adrià Cereto-Massagué,María José Ojeda,Cristina Valls,Miquel Mulero,Santiago Garcia-Vallvé,Gerard Pujadas +5 more
TL;DR: This review focuses on commonly used fingerprint algorithms, their usage in virtual screening, and the software packages and online tools that provide these algorithms.
Journal ArticleDOI
DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets
Adrià Cereto-Massagué,Laura Guasch,Cristina Valls,Miquel Mulero,Gerard Pujadas,Santiago Garcia-Vallvé +5 more
TL;DR: To the best of the knowledge, DecoyFinder is the first application designed to build target-specific decoy sets, and it is provided as a validation on 10 DUD targets as Supplementary Table S1.
Journal ArticleDOI
Tools for in silico target fishing.
Adrià Cereto-Massagué,María José Ojeda,Cristina Valls,Miquel Mulero,Gerard Pujadas,Santiago Garcia-Vallvé +5 more
TL;DR: The different methods developed for target prediction, the bioactivity databases most frequently used by these methods, and the publicly available programs and servers that enable non-specialist users to obtain these types of predictions are described.
Journal ArticleDOI
Structural insights for the design of new PPARgamma partial agonists with high binding affinity and low transactivation activity
Laura Guasch,Esther Sala,Cristina Valls,Mayte Blay,Miquel Mulero,Lluís Arola,Gerard Pujadas,Santiago Garcia-Vallvé +7 more
TL;DR: The results suggest that effective partial agonists should have a hydrophobic moiety and an acceptor site with an appropriate conformation to interact with arm II and establish a hydrogen bond with Ser342 or an equivalent residue at arm III.
Journal ArticleDOI
Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation
Laura Guasch,Esther Sala,Anna Castell-Auví,Lídia Cedó,Klaus R. Liedl,Gerhard Wolber,Markus Muehlbacher,Miquel Mulero,Montserrat Pinent,Anna Ardévol,Cristina Valls,Gerard Pujadas,Santiago Garcia-Vallvé +12 more
TL;DR: It is demonstrated that a virtual screening protocol based on structure-based pharmacophore construction, protein-ligand docking and electrostatic/shape similarity was successful in identifying novel scaffolds for PPARγ partial agonists.