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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...
Guardat en:
| Publicat a: | Molecules |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI
2021
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8124947/ https://ncbi.nlm.nih.gov/pubmed/33946965 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26092605 |
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