Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.
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.
Glem
Robert C
RC
Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
Bender
Andreas
A
Arnby
Catrin H
CH
Carlsson
Lars
L
Boyer
Scott
S
Smith
James
J
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
D004364:Pharmaceutical Preparations