Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening

Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening

Abstract Molecular descriptor (2D) and three dimensional (3D) shape based similarity methods are widely used in ligand based virtual drug design. In the present study pairwise structure comparisons among a set of 4858 DTP compounds tested in the NCI60 tumor cell line anticancer drug screen were comp...

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Bibliographic Details
Main Authors: Anna Lovrics, Veronika F. S. Pape, Dániel Szisz, Adrián Kalászi, Petra Heffeter, Csaba Magyar, Gergely Szakács
Format: Article
Language:English
Published: BMC 2019-11-01
Series:Journal of Cheminformatics
Subjects:
Mitoxantrone
Topoisomerase II poisons
NCI60 cell panel
Virtual screening
Scaffold hopping
Online Access:http://link.springer.com/article/10.1186/s13321-019-0390-3

Internet

http://link.springer.com/article/10.1186/s13321-019-0390-3

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