- Building blocks for automated elucidation of metabolites: natural product-likeness for candidate rankingKalai Vanii Jayaseelan
Cheminformatics and Metabolism, European Molecular Biology Laboratory European Bioinformatics Institute EMBL EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
BMC Bioinformatics 15:234. 2014....
- Natural product-likeness score revisited: an open-source, open-data implementationKalai Vanii Jayaseelan
Chemoinformatics and Metabolism, European Bioinformatics Institute EBI, UK
BMC Bioinformatics 13:106. 2012..In this note, we report an open-source and open-data re-implementation of this scoring system, illustrate its efficiency in ranking small molecules for natural product likeness and discuss its potential applications...
- New developments on the cheminformatics open workflow environment CDK-TavernaAndreas Truszkowski
Chemoinformatics and Metabolism, European Bioinformatics Institute EBI, Cambridge, UK
J Cheminform 3:54. 2011..abstract:..