Notes
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Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. In the course of a drug discovery project, after identifying a hit or lead molecule, the next step is the optimization of multiple properties of the hit/lead. Some of the properties that typically need further optimization are the binding affinity to the target, selectivity (affinity to off-targets) and ADMET properties.
1-CLICK SCAFFOLD HOP:
Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization when certain parts of lead molecules need to be replaced to fix IP, toxicity, selectivity or pharmacokinetic issues. 1-Click Scaffold Hop utilizes the powerful FTrees Visual Similarities algorithm (link), which can identify structurally different scaffolds that are still active.
When to use
Hit identification: find novel actives by using a single reference ligand (ligand-based virtual screening)
Lead optimization: replace parts of lead molecules to fix IP, toxicity, selectivity, pharmacokinetic issues
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