Predicting Accurate Lead Structures for Screening Molecular Libraries: A Quantum Crystallographic Approach

Optimization of lead structures is crucial for drug discovery. However, the accuracy of such a prediction using the traditional molecular docking approach remains a major concern. Our study demonstrates that the employment of quantum crystallographic approach-counterpoise corrected kernel energy met...

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Detalles Bibliográficos
Autores principales: Mandal, Suman Kumar, Munshi, Parthapratim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8124947/
https://www.ncbi.nlm.nih.gov/pubmed/33946965
http://dx.doi.org/10.3390/molecules26092605

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8124947/
https://www.ncbi.nlm.nih.gov/pubmed/33946965
http://dx.doi.org/10.3390/molecules26092605

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