Hit Expander enables rapid exploration of a single hit or lead compound. Starting from a parent structure, Hit Expander automatically generates variants including very small and restricted changes. These can be rapidly triaged by using short relative binding free energy calculations, to get guidance on what positions are likely to lead to improved activity when substituted, and on what types of substitutions are favored.
Evaluation of Hit Expander results can also be performed with QSAR models, Electrostatic Complementarity™ or by visual inspection.
- Explore the whole parent structure, or just a chosen portion
- Add small substituents choosing from a list of frequently used chemical groups
- Perform sensible aromatic single-atom substitutions
- Save all variants into a separate role to keep your project tidy
- Triage the variants using short FEP calculations, QSAR models or Electrostatic Complementarity
