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1-Click Applications
Simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process.
Continuously growing set of simple modeling applications to get immediate feedback of your idea
Single ligand docking into a single target Visualize or download the best binding poses Rank your ideas based on docking scores and the formation of critical interactions TRY IT NOW
Draw a reference structure and discover new scaffolds in just a few seconds Generate new ideas to replace toxic, IP protected and other problematic substructures Intuitive visualization helps to understand the similarity between the query and the identified scaffold TRY IT NOW
Create a physicochemical property profile for your compound in a second Reject compounds with unsuitable logP, insufficient number of H-bond acceptors/donors, too many rotatable bonds, etc. Prioritize compounds with highest ligand efficiency (low number of heavy atoms and logP) TRY IT NOW
Searching for substructures commonly found in toxic and promiscuous ligands Based on more than 100 SMARTS toxic matching rules Reject problematic compounds to avoid toxicity, selectivity and pharmacokinetic issues in further development
Mcule.com's applications available under the 'Applications' tab are simple and powerful tools to generate or prioritize ideas. They are primarily designed to enhance the lead optimization process by solving various problems and helping to make Go/No-Go decisions.
Beside help in phys-chem profiling and avoiding toxicity, special applications called 1-Click Applications are designed to make very difficult molecule modeling tasks accessible by chemists and biologists in their everyday work.
1-Click Docking can help prioritizing your ideas if the structure of the target protein is known. Estimation of binding orientation and binding affinity makes it possible to check the formation of critical interactions and to rank different structures from sketch.
1-Click Scaffold Hop uses the powerful scaffold hopping tool FTrees Visual Similarities of BioSolveIt to help you generate new ideas or to get purchasable compounds that can show the same activity. FTrees are running on a specially selected diverse set of 4M+ purchasable compounds available at mcule.com.
Mcule applications can be accessed under the 'Applications' tab.
The following applications are currently available: