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Lead optimization

Intuitive, easy-to-use modeling applications specifically designed for bench scientists to evaluate and generate ideas in the lead optimization process.

Continuously growing set of simple modeling applications to get immediate feedback on your ideas

1-Click Docking

  • 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
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Property calculator

  • Create a physicochemical property profile for your compound in seconds
  • 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)
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Toxicity checker

  • 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
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Easy-to-use, cost effective solution designed for bench scientists

It's online

  • Extremely easy web interface
  • Download not required
  • Installation not required

Cloud computing

  • Unlimited computational power & storage
  • Hardware not required
  • Maintenance not required

Learn about Lead optimization on Mcule's online documentation site »

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Ed has several interesting ideas to improve the affinity and physicochemical properties of his compound. He uses 1-Click Docking, Property Calculator and Toxicity Checker to find the best ideas. He manages to lower molecular mass and logP, and improve the docking score.