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1-Click Applications
Continuously growing set of simple, ready-to use modeling applications specifically designed to evaluate and generate ideas in the lead optimization process.
- 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
- 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
- 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)
- 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
1-Click Applications available under the 'Applications' tab are specifically designed for medicinal chemists to facilitate lead optimization. They can be used to generate or prioritize synthetic ideas. Calculated physicochemical properties, toxicity alerts and binding predictions can be particularly useful for the medicinal chemists to rank-order their ideas and make Go / No-Go decisions. Scaffold hopping provides a viable strategy to overcome IP, toxicity, pharmacokinetic or selectivity issues.
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.