A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Robert Günther | Winnie Deuther-Conrad | Rareś Moldovan | Steffen Fischer | Peter Brust

Automated compound classification using a chemical ontology

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Claudia Bobach | Timo Böhme | Ulf Laube | Anett Püschel | Lutz Weber

Prediction of the partition coefficient between air and body compartments from the chemical structure

JOURNAL ARTICLE published May 2010 in Journal of Cheminformatics

Authors: Stefanie Stöckl | R Kühne | R-U Ebert | G Schüürmann

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))

Authors: Martin Pérez-Pérez | Gael Pérez-Rodríguez | Aitor Blanco-Míguez | Florentino Fdez-Riverola | Alfonso Valencia | Martin Krallinger | Anália Lourenço

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

Authors: B Sommer | T Dingersen | C Gamroth | AJ Heissmann | G Lukat | R Rotzoll | S Rubert | A Schäfer | J Krüger

Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Ashutosh Kumar | Akihiro Ito | Mikako Hirohama | Minoru Yoshida | Kam YJ Zhang

SpeckTackle: JavaScript charts for spectroscopy

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Stephan Beisken | Pablo Conesa | Kenneth Haug | Reza M Salek | Christoph Steinbeck

CADDSuite – a workflow-enabled suite of open-source tools for drug discovery

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Oliver Kohlbacher

Status of the InChI algorithm and InChI trust

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Stephen Heller

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

Authors: Jochen Heil | Roland Frach | Stefan M Kast

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)

Authors: Johannes Kirschnick | Philippe Thomas | Roland Roller | Leonhard Hennig

Experimental validation of in silico target predictions on synergistic protein targets

JOURNAL ARTICLE published March 2013 in Journal of Cheminformatics

Authors: Isidro Cortes-Ciriano | Alexios Koutsoukas | Olga Abian | Andreas Bender | Adrian Velazquez-Campoy

Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kai Stueckenschneider | Achim Zielesny | Gerhard Schembecker

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

Authors: Hannes G Wallnoefer | Torsten Lingott | José María Gutiérrez | Irmgard Merfort | Klaus R Liedl

Three stories about the conduct of science: Past, future, and present

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Cameron Neylon

Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation

JOURNAL ARTICLE published March 2014 in Journal of Cheminformatics

Authors: Patrick McCabe | Oliver Korb | Jason Cole | Robin Taylor

Mechanistic DFT studies – helicate-type complexes with different alcylic spacers

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Verena Gossen | Gerhard Raabe | Markus Albrecht

Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Richard Moha | Verena Gossen

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

Authors: Nitin Chitranshi | Pushpendra K Tripathi | Prahlad K Seth

Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Jakyung Yoo | José L Medina-Franco