Virtual screening

Virtual screening is a computational approach used to identify chemical structures that are predicted to have particular properties. For example, in the context of drug discovery, it may involve computationally searching large libraries of chemical structures to identify those structures that are most likely to bind to a drug target.

Latest Research and Reviews

News and Comment

  • Editorial
    | Open Access

    As clinicians and scientists gather more data on the clinical trajectory of COVID-19 and the biology of its causative agent, the SARS-CoV-2 virus, novel strategies are needed to integrate these data to inform new therapies. A recent study by Howell et al. introduces a network model of viral-host interactions to produce explainable and testable predictions for treatment effects. Their model was consistent with experimental data and recommended treatments, and one of its predicted drug combinations was validated through in vitro assays. These findings support the utility of computational strategies for leveraging the vast literature on COVID-19 to generate insights for drug repurposing.

    • James A. Diao
    • , Marium M. Raza
    •  & Joseph C. Kvedar
  • Editorial |

    A special prize for outstanding research in high-performance computing (HPC) applied to COVID-19-related challenges sheds light on the computational science community’s efforts to fight the ongoing global crisis.

  • Research Highlights |

    Pesticides assure control over the disease vectors; however, most pests have developed resistance to the major classes of pesticides. Synergistic approaches in which pesticides are combined with inhibitors of the specific resistance-mediating enzymes have been now identified as promising solutions.

    • Gabriella Graziano