期刊
MENDELEEV COMMUNICATIONS
卷 31, 期 3, 页码 291-293出版社
ELSEVIER
DOI: 10.1016/j.mencom.2021.05.004
关键词
fragment based drug discovery; ligand efficiency; molecular modeling; scoring function; drug discovery
The R-FBDD approach aims to estimate the contributions of fragments in a molecule using scoring functions, helping researchers identify binding anchors and guide further drug development effectively.
Contributions of different fragments of a ligand into the binding/activity to a specified target are of importance to guide hit-to-lead drug discovery, and fragment based drug discovery (FBDD) approach has proven to be quite fruitful. However, the experimental means of FBDD are generally not affordable to many researchers working in the drug discovery field, especially to small medicinal chemistry groups at universities. To partially solve this problem, we propose a Reversed Fragment Based Drug Discovery (R-FBDD) approach in which the contributions of fragments of a molecule are estimated using scoring functions in order to detect whether a fragment is a 'binding anchor' or a ballast, thus guiding further development.
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