| abstract |
Otherwise efficacious drugs having an ADMET/PK (absorption, distribution, metabolism, elimination, toxicity, i.e., pharmacokinetic) problem are redesigned or 'rescued' by applying computational techniques that identify related chemical structures that preserve the initial drug's effectiveness but improve its ADMET/PK properties. The otherwise efficacious drug may be subjected to a suite of computational tools that identify sites responsible for problematic ADMET/PK properties and/or identify related compounds that have improved ADMET/PK properties. |