May 24, 2021 — The Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) at the University of Warsaw invites enthusiasts of HPC and all people interested in challenging topics in Computer and Computational Science to the ICM Seminar in Computer and Computational Science that will be held on Thursday, May 27, 9:00 am CEST. The event is free.
David Winkler will present the lecture entitled: “Computational insights into the origin of SARS-CoV-2 and repurposing of drugs for COVID-19.”
In the last 20 years the world has been threatened with three different coronavirus (CoV) pandemic threats from Severe Acute Respiratory Syndrome coronavirus (SARS CoV) starting in 2002, Middle East respiratory syndrome coronavirus (MERS-CoV) in 2012 and finally COVID-19 due to SARS-CoV-2 in late 2019. All these posed serious global pandemic threats with estimated case fatality rates of 15% for SARS, 34% for MERS and 1-3% for SARS-CoV-2 (1). With the current pandemic still far from over, there is an urgent need to understand where the virus came from, and to find new drugs to treat COVID-19, the disease caused by SARS-CoV-2. We can assume this will not be the last coronavirus to threaten humanity, hence we need better tools to track virus origin, and to identify drugs active against future coronavirus threats.
In this seminar Winkler discusses in silico computer modelling and screening approaches to estimate the SARS-CoV-2 susceptibility of humans and other important animal species. He will also illustrate how state-of-the-art computational methods can rapidly identify drugs from existing drug libraries that might be able to be repurposed to treat COVID-19 patients. He also describes how this computational screening pipeline can be expanded in the future to identify drugs with broad spectrum activity against a wide diversity of coronaviruses. Individual drug protection to CoVs may be short-lived, given their rapid mutation rates and the development of drug resistance. Thus, CoV drugs should hit multiple targets within viruses to minimize resistance. For example, one of the key and surprising findings of our drug screens to date is the anthelminthic drug Ivermectin is able to inhibit multiple SARS-CoV-2 protein targets, potentially making it difficult for SARS-CoV-2 to develop resistance to it. Winkler will describe the current state of development of in silico CoV drug screening, the challenges and pitfalls of these approaches, and our predictions of how such methods may be used to develop drugs for future CoV pandemics even before they occur.
To register, visit https://supercomputingfrontiers.eu/2021/seminars/
David Winkler has an unusually broad formal training in chemistry, physics, chemical engineering and radioastronomy. He is a Professor of Biochemistry & Genetics at La Trobe Institute for Molecular Science at La Trobe University, an adjunct Professor of Medicinal Chemistry at the Monash Institute for Pharmaceutical Sciences, a visiting Professor in Pharmacy at the University of Nottingham, and a Fellow in evolutionary robotics at CSIRO Data61. He previously spent over 30 years at CSIRO researching the application of computational chemistry, AI, and machine learning methods to the design of drugs, agrochemicals, nanomaterials and biomaterials. He is ranked 227th out of 81,000 medicinal chemists, and 999th out of 520,000 chemists worldwide (Mendeley 2019). He has authored over 200 refereed journal articles and book chapters, has an H index of 50, and is an inventor on 25 patents. He has won several prestigious awards including the CSIRO Medal for Business Excellence, RACI’s Adrien Albert award for contributions to medicinal chemistry, the ACS Herman Skolnik award for excellence in cheminformatics, and a Royal Academy of Engineering (UK) Distinguished Fellowship (bioengineering). He is past President of the Federation of Asian Chemical Societies (FACS) and the Asian Federation for Medicinal Chemistry (AFMC).
Supercomputing Frontiers Europe
Virtual ICM Seminars in Computer and Computational Science are a continuation of the Supercomputing Frontiers Europe conference, which took place virtually in March 2020 and will be back with the new HPC trends to explore in summer 2021. The organizer of meetings with outstanding scientists is the Interdisciplinary Centre for Mathematical and Computational Modelling (ICM), University of Warsaw.
Dates to Remember:
- Supercomputing Frontiers Europe 2021 conference: July 19-23, 2021
- Call for Papers deadline: May 31, 2021
For the listing of all ICM seminars please check this link with recordings.
Virtual ICM Seminars in Computer and Computational Science
Since March 2020, more than 2500 people have participated in virtual meetings organized by ICM (SCFE + 17 seminars) from almost all the time zones. The Supercomputing Frontiers Europe website with access to the SCFE and seminars’ recordings, has been viewed by more than 17k visitors from 122 countries.The organizer of meetings with outstanding scientists is the Interdisciplinary Centre for Mathematical and Computational Modelling –ICM University of Warsaw.
About the Interdisciplinary Centre for Mathematical and Computational Modelling (ICM), University of Warsaw (UW)
The Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) University of Warsaw is involved in interdisciplinary scientific research based on mathematical modeling, computer simulations and modeling, multi-scale and large-scale calculations. The popular meteo.pl weather portal has been established by using ICM computed weather forecasts. ICM researchers study problems related to civil aviation (collaborating with ICAO), modeling of social processes and most recently working on ICM Epidemiological Model for the COVID-19 epidemic in Poland. ICM took part in securing access for Polish scientists to the entire body of scientific literature, including over 8,000 journal titles, by maintaining the Virtual Library of Science. ICM networking team has participated in a number of cutting edge networking solutions, both for high throughput and low latencyrequirements. Recently, ICM engineers have established a production 100Gbps connection over 12,375 4 miles CAE-1 (Collaboration Asia Europe-1) line between Warsaw and Singapore.
Source: ICM UW