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Journal of Cheminformatics|January 1, 2013
Automated compound classification using a chemical ontologyClaudia Bobach, Timo Böhme, Ulf Laube, et al.Journal of Cheminformatics|April 19, 2013
Druggable chemical space and enumerative combinatoricsMelvin J YuJournal of Cheminformatics|June 1, 2013
Open-source platform to benchmark fingerprints for ligand-based virtual screeningSereina Riniker, Gregory A LandrumJournal of Cheminformatics|April 27, 2013
Extracting and connecting chemical structures from text sources using chemicalize.orgChristopher Southan, Andras StraczJournal of Cheminformatics|June 2, 2012
Building an R&D chemical registration systemElyette Martin, Aurélien Monge, Jacques-Antoine Duret, et al.Journal of Cheminformatics|November 1, 2017
Critical Assessment of Small Molecule Identification 2016: automated methodsEmma L Schymanski, Christoph Ruttkies, Martin Krauss, et al.Journal of Cheminformatics|November 1, 2017
An algorithm to identify functional groups in organic moleculesPeter ErtlJournal of Cheminformatics|November 1, 2017
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?Oya Gürsoy, Martin SmieškoJournal of Cheminformatics|November 1, 2017
Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3DGerman A Preciat Gonzalez, Lemmer R P El Assal, Alberto Noronha, et al.Journal of Cheminformatics|November 1, 2017
SimBoost: a read-across approach for predicting drug-target binding affinities using gradient boosting machinesTong He, Marten Heidemeyer, Fuqiang Ban, et al.Pageof 137