Accord for Excel -
CombiChem Add-on

Reaction-based & Markush-like
Library Enumeration

Add functionality for step-by-step reaction-based or Markush-like library enumeration methodologies to your Accord for Excel chemistry-enabled spreadsheet program.

Just specify a generic reaction schemes, create or import reagent lists, and at the push of a button the enumerated library is generated directly within the Excel spreadsheet. The enumerated products (or reactions) can be exported in a variety of standard chemical formats or published in various formats.

Chemical libraries may be profiled and refined by using the predictive ADME models and QSAR descriptors (Lipinski's 'rule-of-five', AlogP98, etc.). After profiling, swapping reagents with other possible alternatives that provide better physiochemical properties can be extremely useful in designing drug-like libraries.