Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.

IDrugs

Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.

Published: March 2006

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.

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