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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.

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

1-Click Scaffold Hop

  • 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

Property calculator

  • 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)

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

Idea validator

  • Fully customizable solution to validate and prioritize synthetic ideas
  • Business rules can be easily applied
  • Features: activity prediction, target profiling, physicochemical property alerts, toxic alerts, commercial availability check
applications.1361740182.txt.gz · Last modified: 2013/02/24 21:09 by rkiss