3.2. First-Round Screening Using Lipinski’s “Rule of Five”

The “filter molecule” module in Discovery Studio was used, with parameters selected based on Lipinski’s “rule of five.” The molecular structures in the MO compound library that did not conform with Lipinski’s “rule of five” (regarding conventional drug properties) were discarded. According to Lipinski’s “rule of five”, a reasonable candidate for use as an orally active drug should have no more than one violation of the following criteria: <5 hydrogen bond donors, <10 hydrogen bond acceptors, molecular weight < 500, AlogP < 5, and no more than one violation of the above criteria. After this, the “prepare ligands” module was applied to the remaining molecules to generate multiple conformations.