title: Analyzing compound and project progress through multi-objective-based compound quality assessment.
abstract: BACKGROUND
  Compound-quality scoring methods designed to evaluate multiple drug properties concurrently are useful to analyze and prioritize output from drug-design efforts. However, formalized multiparameter optimization approaches are not widely used in drug design.
  
  
  METHODS
  We rank molecules synthesized in drug-discovery projects using simple and aggregated desirability functions reflecting medicinal chemistry 'rules'. Our quality score deals transparently with missing data, a key requirement in drug-hunting projects where data availability is often limited. We further estimate confidence in the interpretation of such a compound-quality measure.
  
  
  CONCLUSIONS
  Scores and associated confidences provide systematic insight in the quality of emerging chemical equity. Tracking quality of synthetic output over time yields valuable insight into the progress of drug-design teams, with potential applications in risk and resource management of a drug portfolio.
authors: AstraZeneca, Oncology Innovative Medicines, Mereside, Alderley Park, Macclesfield, SK10 4TG, UK. willem.nissink@astrazeneca.com
authors: J Willem M
authors: JW
authors: Nissink
authors: Sébastien
authors: S
authors: Degorce
mesh_terms: D000465:Algorithms; D003577:Cytochrome P-450 Enzyme System / Q000378:metabolism; D015195:Drug Design; D006801:Humans; D008862:Microsomes, Liver / Q000378:metabolism; D008962:Models, Theoretical; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D058469:Receptors, Purinergic P2X / Q000737:chemistry / Q000378:metabolism; D012995:Solubility
chemical_list: D004364:Pharmaceutical Preparations; D058469:Receptors, Purinergic P2X; D003577:Cytochrome P-450 Enzyme System