Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Abstract Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviat...

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Bibliographic Details
Main Authors: Rafaela Gladysz, Fabio Mendes Dos Santos, Wilfried Langenaeker, Gert Thijs, Koen Augustyns, Hans De Winter
Format: Article
Language:English
Published: BMC 2018-03-01
Series:Journal of Cheminformatics
Subjects:
Spectrophore
Pharmacophore
Affinity fingerprinting
Artificial cage
Descriptor
Fingerprint
Online Access:http://link.springer.com/article/10.1186/s13321-018-0268-9

Internet

http://link.springer.com/article/10.1186/s13321-018-0268-9

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