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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2021
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| Materias: | |
| 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 |