Electrostatic-field and surface-shape similarity for virtual screening and pose prediction

We introduce a new method for rapid computation of 3D molecular similarity that combines electrostatic field comparison with comparison of molecular surface-shape and directional hydrogen-bonding preferences (called “eSim”). Rather than employing heuristic “colors” or user-defined molecular feature...

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Detalles Bibliográficos
Autores principales: Cleves, Ann E., Johnson, Stephen R., Jain, Ajay N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6856045/
https://www.ncbi.nlm.nih.gov/pubmed/31650386
http://dx.doi.org/10.1007/s10822-019-00236-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6856045/
https://www.ncbi.nlm.nih.gov/pubmed/31650386
http://dx.doi.org/10.1007/s10822-019-00236-6

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