Presentation Open Access

BioExcel Webinar #64: BioExcel HPC Workflows: predictive power and its applications in pharmacology

Adam Hospital; Federica Battistini; Miłosz Wieczór

One of the main goals of the BioExcel CoE is the design and development of biomolecular simulation workflows combining the BioExcel key applications (GROMACS, HADDOCK, PMX) to tackle exciting scientific projects. Over the last few years, particular focus has been placed in workflows with predictive power, combining HPC and AI. Developed workflows have been tested in different use cases with an important link to the pharmacological field, demonstrating the predictive power of the BioExcel key applications assisted by HPC workflows. Three different workflows/studies designed as a collaborative project effort from the CoE partners (NBD, IRB, BSC, KTH, MPG) will be briefly presented in this webinar:

* High-throughput prediction of the impact of genetic variability on drug sensitivity and resistance patterns for clinically relevant EGFR mutations from atomistic simulations.
* Large-scale SARS-CoV2 mutation analysis, including a study on the evolutionary path and host-selection mechanism of SARS-CoV-2.
* DNAffinity: A Machine-Learning approach to predict DNA Binding affinities of Transcription Factors.

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