International Journal of Molecular Sciences | |
A Molecular-Modeling Toolbox Aimed at Bridging the Gap between Medicinal Chemistry and Computational Sciences | |
Sameh Eid1  Adam Zalewski1  Martin Smieško2  Beat Ernst2  | |
[1] Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, 4056 Basel, Switzerland; | |
关键词: computer-aided drug discovery; structure-based design; multi-dimensional QSAR; molecular dynamics; single-click molecular modeling; | |
DOI : 10.3390/ijms14010684 | |
来源: mdpi | |
【 摘 要 】
In the current era of high-throughput drug discovery and development, molecular modeling has become an indispensable tool for identifying, optimizing and prioritizing small-molecule drug candidates. The required background in computational chemistry and the knowledge of how to handle the complex underlying protocols, however, might keep medicinal chemists from routinely using
【 授权许可】
CC BY
© 2013 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.
【 预 览 】
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RO202003190039325ZK.pdf | 2989KB | download |