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Saldívar-González, F.I.* ; Naveja, J.J. ; Palomino-Hernández, O.* ; Medina-Franco, J.L.*

Getting SMARt in drug discovery: Chemoinformatics approaches for mining structure-multiple activity relationships.

RSC Adv. 7, 632-641 (2017)
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Open Access Gold
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In light of the high relevance of polypharmacology, multi-target screening is a major trend in drug discovery. As such, the increasing amount of available structure-activity data requires the application of chemoinformatic approaches to mine structure-multiple activity relationships. To this end, activity landscape methods, initially developed to explore the structure-activity relationships for compounds screened against one target, have been adapted to mine Structure-Multiple Activity Relationships (SMARt). Herein, we survey advances in the chemoinformatic approaches to retrieve SMARt from screening data sets. Case studies relevant to modern drug discovery are discussed. The methods covered in this survey are general and can be implemented to explore the SMARt of other data sets screened across multiple biologically endpoints.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Ligand Interaction Fingerprints; Consensus-activity-cliffs; Activity Landscapes; Protein-ligand; Compound Databases; Similarity; Indexes; Generators; Inhibitors; Networks
Language
Publication Year 2017
HGF-reported in Year 2017
ISSN (print) / ISBN 2046-2069
e-ISSN 2046-2069
Journal RSC Advances
Quellenangaben Volume: 7, Issue: 2, Pages: 632-641 Article Number: , Supplement: ,
Publisher Royal Society of Chemistry (RSC)
Publishing Place London
Reviewing status Peer reviewed
Institute(s) Institute of Bioinformatics and Systems Biology (IBIS)
POF-Topic(s) 30505 - New Technologies for Biomedical Discoveries
Research field(s) Enabling and Novel Technologies
PSP Element(s) G-551700-002
DOI 10.1039/c6ra26230a
WOS ID WOS:000393743000006
Scopus ID 85008947609
Erfassungsdatum 2017-03-01
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