THC
The top hits collection (THC) links indications, targets, and molecules. It contains information ranging from experimentally confirmed to speculative. The goal is to provide biologists with suggestions of small molecules that may be useful to modulate biology. THC is a community curated database. You are invited to contribute. Please see THC:community participation to learn more.
Sources of Molecule-Target Assocations
THC condenses information from a variety of sources. By default, it presents results in decreasing order of confidence. Thus compounds with measured Ki's would be followed by compounds from patents (where a Ki may not have been measured or reported), followed by analogs (which may not, in fact, bind), followed finally by predictions. THC features two different kinds of predictions, and more may be added in future. The first is SEA, the Similarity Ensemble Approach, a chemical informatics method to predict targets for molecules based on their statistical resemblence to precedented bioactives. The second source of predictions is DOCK Blaster, the automatic molecular docking pipeline. Here, each prediction is substantiated by a three dimensional model of the molecule in the binding site. The confidence in the prediction may be assessed by docking of precedented bioactives, when available. We take the data sources in turn.
ChEMBL
This is the premier source of freely available medicinal chemistry information.
Drugbank.ca
bindingdb.org
completely subsumed in ChEMBL? not quite...