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Cristina Valls

dblp:17/10178 · DBLP profile ↗
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1ranked-venue papers
0as first author
0since 2021 · last 2012
0000-0001-5583-5695ORCID · reported

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › protein structure prediction
decoy generation
0.112012
DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets · Bioinform. 2012
Bioinformatics and computational biology
drug discovery
0.112012
DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets · Bioinform. 2012
Bioinformatics and computational biology › drug discovery
virtual screening
0.112012
DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets · Bioinform. 2012

Methods — techniques the papers use, named apart from their topics

tanimoto coefficient · 0.1physical descriptors · 0.1MACCS fingerprints · 0.1
YearPublicationVenuePosition
2012 DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets
abstract
UNLABELLED: Decoys are molecules that are presumed to be inactive against a target (i.e. will not likely bind to the target) and are used to validate the performance of molecular docking or a virtual screening workflow. The Directory of Useful Decoys database (http://dud.docking.org/) provides a free directory of decoys for use in virtual screening, though it only contains a limited set of decoys for 40 targets.To overcome this limitation, we have developed an application called DecoyFinder that selects, for a given collection of active ligands of a target, a set of decoys from a database of compounds. Decoys are selected if they are similar to active ligands according to five physical descriptors (molecular weight, number of rotational bonds, total hydrogen bond donors, total hydrogen bond acceptors and the octanol-water partition coefficient) without being chemically similar to any of the active ligands used as an input (according to the Tanimoto coefficient between MACCS fingerprints). To the best of our knowledge, DecoyFinder is the first application designed to build target-specific decoy sets. AVAILABILITY: A complete description of the software is included on the application home page. A validation of DecoyFinder on 10 DUD targets is provided as Supplementary Table S1. DecoyFinder is freely available at http://URVnutrigenomica-CTNS.github.com/DecoyFinder.
Adrià Cereto-Massagué, Laura Guasch, Cristina Valls, Miquel Mulero, Gerard Pujadas, Santiago Garcia-Vallvé
Bioinform.3