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A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics |
Automated compound classification using a chemical ontology JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Prediction of the partition coefficient between air and body compartments from the chemical structure JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics |
Next generation community assessment of biomedical entity recognition web servers: metrics, performance, interoperability aspects of BeCalm JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics Research funded by Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia (ED431C2018/55-GRC) | H2020 European Institute of Innovation and Technology (654021 (OpenMinTeD)) | Plan for the Advancement of Language Technology (Encomienda MINETAD-CNIO) | Portuguese Foundation for Science and Technology (UID/BIO/04469/2013,COMPETE 2020 (POCI-01-0145-FEDER-006684)) |
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics |
SpeckTackle: JavaScript charts for spectroscopy JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics |
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Status of the InChI algorithm and InChI trust JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
SIA: a scalable interoperable annotation server for biomedical named entities JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics Research funded by Bundesministerium für Bildung und Forschung (01IS14013E) | Bundesministerium für Wirtschaft und Energie (01MD16011F,01MD15007B) |
Experimental validation of in silico target predictions on synergistic protein targets JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics |
Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs) JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
Three stories about the conduct of science: Past, future, and present JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics |
Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics |
Mechanistic DFT studies – helicate-type complexes with different alcylic spacers JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |
Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics |
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1 JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics |