Jcheminf - jcheminf.com - Journal of Cheminformatics - Latest Articles
General Information:
Latest News:
Full "Laplacianised" posterior naive Bayesian algorithm 23 Aug 2013 | 05:00 am
Background: In the last decade the standard Naive Bayes (SNB) algorithm has been widely employed in multi-class classification problems in cheminformatics. This popularity is mainly due to the fact th...
MOLE 2.0: advanced approach for analysis of biomacromolecular channels 16 Aug 2013 | 05:00 am
Background: Channels and pores in biomacromolecules (proteins, nucleic acids and their complexes) play significant biological roles, e.g., in molecular recognition and enzyme substrate specificity. Re...
The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites 29 Jul 2013 | 05:00 am
Background: Many Protein Data Bank (PDB) users assume that the deposited structural models are of high quality but forget that these models are derived from the interpretation of experimental data. Th...
Rubabel: Wrapping OpenBabel with Ruby 24 Jul 2013 | 05:00 am
Background: The number and diversity of wrappers for chemoinformatic toolkits suggests the diverse needs of the chemoinformatic community. While existing chemoinformatics libraries provide a broad ran...
A big data approach to the ultra-fast prediction of DFT-calculated bond energies 12 Jul 2013 | 05:00 am
Background: The rapid access to intrinsic physicochemical properties of molecules is highly desired for large scale chemical data mining explorations such as mass spectrum prediction in metabolomics, ...
Inferring multi-target QSAR models with taxonomy-based multi-task learning 11 Jul 2013 | 05:00 am
Background: A plethora of studies indicate that the development of multi-target drugs is beneficial for complex diseases like cancer. Accurate QSAR models for each of the desired targets assist the op...
Cheminformatics for the masses: a chance to increase educational opportunities for the next generation of cheminformaticians 5 Jul 2013 | 05:00 am
-
Predicting the protein targets for athletic performance-enhancing substances 25 Jun 2013 | 05:00 am
Background: The World Anti-Doping Agency (WADA) publishes the Prohibited List, a manually compiled international standard of substances and methods prohibited in-competition, out-of-competition and in...
Drug Repositioning: A Machine-Learning Approach through Data Integration 22 Jun 2013 | 05:00 am
Existing computational methods for drug repositioning either rely only on the gene expression response of cell lines after treatment, or on drug-to-disease relationships, merging several information l...
Review of "Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)" by Mikhail E Elyashberg, Antony Wil... 3 Jun 2013 | 05:00 am
Computer-assisted structure elucidation (CASE) aims to provide users in chemistry, molecular biology, or other areas dealing with structures of small molecules with suggestions on the structural ident...
