CADD methods can increase the odds of identifying compounds with desirable characteristics, speed up the hit-to-lead process and improve the chances of getting your compound past the hurdles of preclinical testing. AMRI’s computer-aided drug discovery (CADD) services apply computational software and chemistry simulation techniques to help identify novel hits or leads against selected therapeutic targets, as well as to support medicinal chemistry lead optimization programs.

Our complete CADD capabilities include:

  • Virtual screening using 2D similarity searches, 3D pharmacophore searches and high-throughput docking of databases composed of more than 6 million distinct compounds
  • Designing target-focused compound libraries
  • Lead optimization using structure- or ligand-based design
  • Profiling and filtering of chemical libraries for molecules with desired drug-like and DMPK properties
  • Establishing quantitative structure activity relationships (QSARs)
  • Computer modeling of DMPK properties including CYP inhibition and metabolism