Charles Reilly
11th floor
58 St Katharine's Way
London E1W 1LP, UK
Broad-spectrum Antiviral and Biostasis Therapeutics are two programs that highlight the development of a new computational initiative at the Wyss Institute. The Computational Design and Discovery initiative closely integrates experimental data with in silico modeling. Predictive bioanalytics and machine learning are combined with simulation and multiscale modeling to achieve this. The Antiviral Therapeutics program uses simulation, machine learning, and medicinal chemistry to discover broad-spectrum antiviral therapeutics for future pandemic preparedness. Small molecules are designed to interfere with highly conserved viral protein shape changes that occur in changing microenvironments essential for host cell entry, and their activities are validated through experimentation. The biostasis program aims to develop small molecules that broadly slow all biological activity to extend the time for lifesaving medical treatment following traumatic injury or acute infection. The fundamental technologies developed in this program also have medical and sustainability opportunities that are being explored. These are related to reducing the need for cold chain storage of food and vaccines. The program also has uncovered new therapeutic design approaches and a new potential mechanism for the molecular basis of bioactive phytonutrients. The approach to tackling this challenge blends machine learning and molecular dynamic simulation to develop small molecules that self-assemble into highly ordered structures and slow all biochemical activity. Again, the activities of these biostasis inducer drugs have been validated through experimentation. Grant acknowledgments: Wyss Institute (Computational Design and Discovery Initiative and Mechanivir validation project), DARPA-Biostasis, DARPA -- Ultra-Rapid Drug Repurposing for COVID-19 Therapeutics, NIH/NCATS: Spike Protein Inhibitors for SARS-CoV2, Open Philanthropy -- Broad Spectrum Antivirals for Future Pandemic Preparedness.
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