title: CADD medicine: design is the potion that can cure my disease.
abstract: The acronym "CADD" is often used interchangeably to refer to "Computer Aided Drug Discovery" and "Computer Aided Drug Design". While the former definition implies the use of a computer to impact one or more aspects of discovering a drug, in this paper we contend that computational chemists are most effective when they enable teams to apply true design principles as they strive to create medicines to treat human disease. We argue that teams must bring to bear multiple sub-disciplines of computational chemistry in an integrated manner in order to utilize these principles to address the multi-objective nature of the drug discovery problem. Impact, resourcing principles, and future directions for the field are also discussed, including areas of future opportunity as well as a cautionary note about hype and hubris.
authors.affiliation: Department of Computational and Modeling Sciences, GlaxoSmithKline, Collegeville, PA, 19426, USA.
authors.forename: Eric S
authors.initials: ES
authors.lastname: Manas
authors.affiliation: Department of Computational and Modeling Sciences, GlaxoSmithKline, Stevenage, Hertfordshire, SG1 2NY, UK. darren.vs.green@gsk.com.
authors.forename: Darren V S
authors.initials: DV
authors.lastname: Green
mesh_terms: D019295:Computational Biology / Q000379:methods*; D017076:Computer-Aided Design; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D012984:Software; D013329:Structure-Activity Relationship
keywords: CADD; Computational chemistry; Computer aided drug design; Group; Integration; Scientific strategy; Structure