about
Discovery of novel HIV entry inhibitors for the CXCR4 receptor by prospective virtual screening.Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors.Highly specific and sensitive pharmacophore model for identifying CXCR4 antagonists. Comparison with docking and shape-matching virtual screening performance.Identifying and characterizing promiscuous targets: implications for virtual screening.Using quantitative systems pharmacology for novel drug discovery.Novel monocyclam derivatives as HIV entry inhibitors: Design, synthesis, anti-HIV evaluation, and their interaction with the CXCR4 co-receptor.GESSE: Predicting Drug Side Effects from Drug-Target Relationships.Studying the binding interactions of allosteric agonists and antagonists of the CXCR4 receptor.Clustering and classifying diverse HIV entry inhibitors using a novel consensus shape-based virtual screening approach: further evidence for multiple binding sites within the CCR5 extracellular pocket.GES polypharmacology fingerprints: a novel approach for drug repositioning.APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening.Using consensus-shape clustering to identify promiscuous ligands and protein targets and to choose the right query for shape-based virtual screening
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description
investigador
@es
researcher
@en
wetenschapper
@nl
name
Violeta I Pérez-Nueno
@en
Violeta I Pérez-Nueno
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type
label
Violeta I Pérez-Nueno
@en
Violeta I Pérez-Nueno
@nl
prefLabel
Violeta I Pérez-Nueno
@en
Violeta I Pérez-Nueno
@nl
P31
P496
0000-0003-3558-5267