| Autor: |
Kamal Rawal, Prashant Singh, Robin Sinha, null Ridhima, Preeti P, Swarsat Kaushik Nath, Priya Kumari, Sukriti Sahai, Nikita garg, Trapti Sharma, Prateek Paul |
| Rok vydání: |
2021 |
| Popis: |
MotivationDespite mass level vaccinations and the launch of several repurposed drugs, the emergence ofCOVID-19 reinfection has posed a key challenge in front of health authorities across the world.There is an urgent need to find new drugs and the understanding of the COVID-19 target–ligandinteractions will play an important role in this direction. Here, we present COV-Dock Server, aweb server that predicts the binding modes between COVID-19 targets and the small drugmolecules.ResultsWe collected experimentally solved structures of proteins of SARS-CoV-2. Further, we used thepredicted structure of experimentally unsolved proteins that were also collected. These structureswere prepared for the docking. Next, 257 candidate drugs were docked against these targetsusing the meta-platform to understand the binding energy distributions. This server provides afree and interactive tool for the prediction of COVID-19 target–ligand interactions and enablesdrug discovery for COVID-19. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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