MOTIVATION: With the booming of interactome studies, a lot of interactions can be measured in a high throughput way and large scale datasets are available. It is becoming apparent that many different types of interactions can be potential drug target...
Database : the journal of biological databases and curation
Sep 16, 2015
Today's large, public databases of protein-small molecule interaction data are creating important new opportunities for data mining and integration. At the same time, new graphical user interface-based workflow tools offer facile alternatives to cust...
Journal of chemical information and modeling
Sep 4, 2015
The magnitude of the investment required to bring a drug to the market hinders medical progress, requiring hundreds of millions of dollars and years of research and development. Any innovation that improves the efficiency of the drug-discovery proces...
Emergence of compound molecular data coupled to pathway information offers the possibility of using machine learning methods for compound-pathway associations' inference. To provide insights into the global relationship between compounds and their af...
BACKGROUND: Chagas disease is a neglected tropical disease (NTD) caused by the eukaryotic parasite Trypanosoma cruzi. The current clinical and preclinical pipeline for T. cruzi is extremely sparse and lacks drug target diversity.
Journal of chemical information and modeling
Jun 18, 2015
To date, no systematic study has assessed the effect of random experimental errors on the predictive power of QSAR models. To address this shortage, we have benchmarked the noise sensitivity of 12 learning algorithms on 12 data sets (15,840 models in...
Neuroimaging has been identified as a potentially powerful probe for the in vivo study of drug effects on the brain with utility across several phases of drug development spanning preclinical and clinical investigations. Specifically, neuroimaging ca...
Journal of chemical information and modeling
May 1, 2015
Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization, molecule alignment, and clustering. Most of these application...
Virtual screening is an important step in early-phase of drug discovery process. Since there are thousands of compounds, this step should be both fast and effective in order to distinguish drug-like and nondrug-like molecules. Statistical machine lea...
BACKGROUND: Molecular docking is a widely-employed method in structure-based drug design. An essential component of molecular docking programs is a scoring function (SF) that can be used to identify the most stable binding pose of a ligand, when boun...
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