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Exploring G Protein-Coupled Receptors (GPCRs) Ligand Space via Cheminformatics Approaches: Impact on Rational Drug Design

Shaherin Basith, Minghua Cui, Stephani J. Y. Macalino, Jongmi Park, Nina A. B. Clavio, Soosung Kang, Sun Choi
2018 Frontiers in Pharmacology  
Development of proteo-chemometrics: a novel technology for the analysis of drug-receptor interactions. Biochim. Biophys.  ...  The selection criteria of small compounds for further experimental testings are based on the docking score, which assesses the binding affinity of protein-ligand complexes, predicted binding poses, chemical  ... 
doi:10.3389/fphar.2018.00128 pmid:29593527 pmcid:PMC5854945 fatcat:drx2x7lo7jcehcto2ntknqsawe

Online structure-based screening of purchasable approved drugs and natural compounds: retrospective examples of drug repositioning on cancer targets

Nathalie Lagarde, Julien Rey, Aram Gyulkhandanyan, Pierre Tufféry, Maria A. Miteva, Bruno O. Villoutreix
2018 OncoTarget  
The server outputs a list of 1,500 molecules with predicted binding scores that can then be processed further by the users and purchased for experimental validation.  ...  The three compounds libraries are implemented in the MTiOpenScreen web server that allows users to perform structure-based virtual screening computations on their selected protein targets.  ...  CONFLICTS OF INTEREST The authors declare no conflicts of interest.  ... 
doi:10.18632/oncotarget.25966 pmid:30190791 pmcid:PMC6122352 fatcat:l76txsj4f5ghtmihxgu7upau7q

Thursday posters

2006 Journal of the American Society for Mass Spectrometry  
Maier 1 ; 1 Oregon State University, Corvallis, OR ThP 550 Identification and Characterization of Ligand-Dependent Estrogen Receptor Multi-Protein Complexes Using Tandem Affinity Purification and LC-MS  ...  Griffin 1 ; 1 The Scripps Research Institute, Jupiter, Florida ThP 496 Identification of Copper-Binding Plant Proteins Using Immobilized Metal-Ion Affinity Chromatography, Gel Electrophoresis and LC-MS  ... 
doi:10.1016/j.jasms.2006.04.012 fatcat:qxepidwidbgstfaer2thkluajm

Extensions of the partial least squares approach for the analysis of biomolecular interactions

Nina Kirschbaum, Technische Universität Dortmund, Technische Universität Dortmund
Karl Andersson from the Biacore AB in Uppsala who made me familiar with proteo-chemometric approaches.  ...  Consequently, a high binding strength of an interaction, i.e. a low rate of complex decay in relation to the forming of the complexes, is indicated by small values of the affinity constant.  ... 
doi:10.17877/de290r-15843 fatcat:lkk7hz25zbeafgfffajfpwkdum