title: Design strategies for computational fragment-based drug design.
abstract: The computational design method described in this chapter is an approach to de-risking the design process due to the limitations of current computational algorithms with respect to predictive accuracy. The method takes advantage of the crystallographically demonstrated interactions between a ligand and its protein target, and through systematic, one fragment replacements allows for quick feedback on the direction of the designs. This design approach can still be useful in the future as computational algorithms improve and become more predictive and reliable.
authors.affiliation: Agios Pharmaceuticals, 2nd Floor, 38 Sidney Street, Cambridge, MA, 02139-4169, USA, zenon.konteatis@agios.com.
authors.forename: Zenon D
authors.initials: ZD
authors.lastname: Konteatis
mesh_terms: D000465:Algorithms; D001665:Binding Sites / Q000235:genetics; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D008024:Ligands; D011506:Proteins