Docking and binding affinity prediction for candidate small molecule inhibitors of COVID-19 prote...

Currently no vaccine or sufficiently validated pharmacological treatment is available for COVID-19. Drug-based strategies to reduce the viral load in patients with severe forms of COVID-19 include the repurposing of existing small molecule compounds that inhibit the activity of key viral proteins, or human proteins involved in mediating the viral entry or release from the host cell. However, so far, the identified small molecule inhibitors for SARS-CoV-2 target proteins studied in-vitro have significant limitations in terms of their binding affinity to the target, their bioavailability in t...