Empowering pharmacoinformatics by linked life science data.
With the public availability of large data sources such as ChEMBLdb and the Open PHACTS Discovery Platform, retrieval of data sets for certain protein targets of interest with consistent assay conditions is no longer a time consuming process. Especially the use of workflow engines such as KNIME or Pipeline Pilot allows complex queries and enables to simultaneously search for several targets. Data can then directly be used as input to various ligand- and structure-based studies. In this contribution, using in-house projects on P-gp inhibition, transporter selectivity, and TRPV1 modulation we outline how the incorporation of linked life science data in the daily execution of projects allowed to expand our approaches from conventional Hansch analysis to complex, integrated multilayer models.
Department of Pharmaceutical Chemistry, University of Vienna, Althanstraße 14, 1090, Vienna, Austria.
Daria
D
Goldmann
Department of Pharmaceutical Chemistry, University of Vienna, Althanstraße 14, 1090, Vienna, Austria.
Barbara
B
Zdrazil
Department of Pharmaceutical Chemistry, University of Vienna, Althanstraße 14, 1090, Vienna, Austria.
Daniela
D
Digles
Department of Pharmaceutical Chemistry, University of Vienna, Althanstraße 14, 1090, Vienna, Austria. gerhard.f.ecker@univie.ac.at.
Gerhard F
GF
Ecker
D001690:Biological Science Disciplines; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D004345:Drug Industry; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry; D012984:Software; D013329:Structure-Activity Relationship; D057188:Workflow
D011506:Proteins
Computer-aided drug discovery; Data curation; Data extraction; Data integration; Pharmacophore modeling; QSAR; TRPV1