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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2021
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| Materias: | |
| 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 |