title: Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.
abstract: Circular fingerprints -- the representation of molecular structures by atom neighborhoods -- have been applied to a wide range of applications, such as similarity searching and the prediction of absorption, distribution, metabolism, excretion and toxicity properties. In recent years there has been a surge in applications resulting from the superior performance of circular fingerprints in comparative studies. This feature examines the nature of circular fingerprints as well as their applications, including virtual screening, metabolism prediction and the estimation of pK((a)) constants.
authors.affiliation: Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
authors.forename: Robert C
authors.initials: RC
authors.lastname: Glem
authors.forename: Andreas
authors.initials: A
authors.lastname: Bender
authors.forename: Catrin H
authors.initials: CH
authors.lastname: Arnby
authors.forename: Lars
authors.initials: L
authors.lastname: Carlsson
authors.forename: Scott
authors.initials: S
authors.lastname: Boyer
authors.forename: James
authors.initials: J
authors.lastname: Smith
mesh_terms: D000465:Algorithms; D017076:Computer-Aided Design; D015195:Drug Design; D008954:Models, Biological; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000378:metabolism; D010599:Pharmacokinetics; D013329:Structure-Activity Relationship; D014584:User-Computer Interface
chemical_list: D004364:Pharmaceutical Preparations