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

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 computed usin...

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Detalles Bibliográficos
Autores principales:	Lovrics, Anna, Pape, Veronika F. S., Szisz, Dániel, Kalászi, Adrián, Heffeter, Petra, Magyar, Csaba, Szakács, Gergely
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2019
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6842385/ https://www.ncbi.nlm.nih.gov/pubmed/33430961 http://dx.doi.org/10.1186/s13321-019-0390-3

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