Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications

Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly desirable for in silico drug discovery and medicinal...

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Detalles Bibliográficos
Autores principales: Tortorella, Sara, Carosati, Emanuele, Sorbi, Giulia, Bocci, Giovanni, Cross, Simon, Cruciani, Gabriele, Storchi, Loriano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2021
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9291213/
https://www.ncbi.nlm.nih.gov/pubmed/34410004
http://dx.doi.org/10.1002/jcc.26737

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9291213/
https://www.ncbi.nlm.nih.gov/pubmed/34410004
http://dx.doi.org/10.1002/jcc.26737

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