Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition

There is a need for improved and generally applicable scoring functions for fragment-based approaches to ligand design. Here, we evaluate the performance of a computationally efficient model for inhibitory activity estimation, which is composed only of multipole electrostatic energy and dispersion e...

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Detalles Bibliográficos
Autores principales: Jedwabny, Wiktoria, Panecka-Hofman, Joanna, Dyguda-Kazimierowicz, Edyta, Wade, Rebecca C., Sokalski, W. Andrzej
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5570812/
https://www.ncbi.nlm.nih.gov/pubmed/28688090
http://dx.doi.org/10.1007/s10822-017-0035-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5570812/
https://www.ncbi.nlm.nih.gov/pubmed/28688090
http://dx.doi.org/10.1007/s10822-017-0035-4

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