AMRI’s computer-aided drug discovery (CADD) services use sophisticated computational software and techniques to help identify novel hits or leads against selected therapeutic targets, as well as to support medicinal chemistry lead optimization programs. 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 a compound over the many hurdles of preclinical testing.
Key features of AMRI’S CADD capabilities include:
* Virtual screening using 2D similarity searches, 3D pharmacophore searches, high throughput docking of databases composed of over 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 ADMET properties
* Establishing quantitative structure-activity relationships (QSAR
* Computer modeling of ADMET properties including CyP inhibition and metabolism