| Autor: |
Cavasotto CN; Laboratory of Computational Chemistry and Drug Design, Instituto de Investigación en Biomedicina de Buenos Aires, CONICET, Partner Institute of the Max Planck Society, Buenos Aires, Argentina., Adler NS; Laboratory of Computational Chemistry and Drug Design, Instituto de Investigación en Biomedicina de Buenos Aires, CONICET, Partner Institute of the Max Planck Society, Buenos Aires, Argentina., Aucar MG; Laboratory of Computational Chemistry and Drug Design, Instituto de Investigación en Biomedicina de Buenos Aires, CONICET, Partner Institute of the Max Planck Society, Buenos Aires, Argentina. |
| Jazyk: |
angličtina |
| Zdroj: |
Frontiers in chemistry [Front Chem] 2018 May 29; Vol. 6, pp. 188. Date of Electronic Publication: 2018 May 29 (Print Publication: 2018). |
| DOI: |
10.3389/fchem.2018.00188 |
| Abstrakt: |
Today computational chemistry is a consolidated tool in drug lead discovery endeavors. Due to methodological developments and to the enormous advance in computer hardware, methods based on quantum mechanics (QM) have gained great attention in the last 10 years, and calculations on biomacromolecules are becoming increasingly explored, aiming to provide better accuracy in the description of protein-ligand interactions and the prediction of binding affinities. In principle, the QM formulation includes all contributions to the energy, accounting for terms usually missing in molecular mechanics force-fields, such as electronic polarization effects, metal coordination, and covalent binding; moreover, QM methods are systematically improvable, and provide a greater degree of transferability. In this mini-review we present recent applications of explicit QM-based methods in small-molecule docking and scoring, and in the calculation of binding free-energy in protein-ligand systems. Although the routine use of QM-based approaches in an industrial drug lead discovery setting remains a formidable challenging task, it is likely they will increasingly become active players within the drug discovery pipeline. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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