| Autor: |
Rekand IH; Department of Biomedicine, University of Bergen, Jonas Lies Vei, 5020 Bergen, Norway., Brenk R; Department of Biomedicine, University of Bergen, Jonas Lies Vei, 5020 Bergen, Norway. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of chemical information and modeling [J Chem Inf Model] 2021 Aug 23; Vol. 61 (8), pp. 4068-4081. Date of Electronic Publication: 2021 Jul 21. |
| DOI: |
10.1021/acs.jcim.1c00155 |
| Abstrakt: |
RNA is an emerging target for drug discovery. However, like for proteins, not all RNA binding sites are equally suited to be addressed with conventional drug-like ligands. To this end, we have developed the structure-based druggability predictor DrugPred_RNA to identify druggable RNA binding sites. Due to the paucity of annotated RNA binding sites, the predictor was trained on protein pockets, albeit using only descriptors that can be calculated for both RNA and protein binding sites. DrugPred_RNA performed well in discriminating druggable from less druggable binding sites for the protein set and delivered predictions for selected RNA binding sites that agreed with manual assignment. In addition, most drug-like ligands contained in an RNA test set were found in pockets predicted to be druggable, further adding confidence to the performance of DrugPred_RNA. The method is robust against conformational and sequence changes in the binding sites and can contribute to direct drug discovery efforts for RNA targets. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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