Molecular Similarity for Drug Discovery, Target Prediction and Chemical Space Visualization

Target-based drug discovery for human African trypanosomiasis: selection of molecular target and chemical matter

Target-based approaches for human African trypanosomiasis (HAT) and related parasites can be a valuable route for drug discovery for these diseases. However, care needs to be taken in selection of both the actual drug target and the chemical matter that is developed. In this article, potential criteria to aid target selection are described. Then the physiochemical properties of typical oral dru...

Systems biology visualization tools for drug target discovery.

IMPORTANCE OF THE FIELD Post-genome drug development has been driven by the need to study biological perturbations at the molecular system level. Systems biology visualization tools can help researchers extract hidden patterns from complex and large Omics data sets, model disease molecular mechanisms, and identify drug targets and drugs with good pharmacological and toxicological profiles. AR...

Similarity based learning method for drug target interaction prediction

Drug-Target Interaction Prediction Using Semantic Similarity and Edge Partitioning

The ability to integrate a wealth of human-curated knowledge from scientific datasets and ontologies can benefit drug-target interaction prediction. The hypothesis is that similar drugs interact with the same targets, and similar targets interact with the same drugs. The similarities between drugs reflect a chemical semantic space, while similarities between targets reflect a genomic semantic s...

Exploration of chemical space for drug discovery by database generation

Small molecule drug discovery requires constant innovation The exhaustive enumeration of the 26.4 million possible small organic molecules up to 11 atoms of C, N, O, F in the database GDB shows that 99.8 percent of the small molecule chemical space has yet to be explored. Guided by virtual screening tools, a proof-of-principle study shows that novel bioactive ligands from GBD can be readily ide...