AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

A Clyde, X Liu, T Brettin, H Yoo, A Partin, Y Babuji… - Scientific reports, 2023 - nature.com
Protein-ligand docking is a computational method for identifying drug leads. The method is
capable of narrowing a vast library of compounds down to a tractable size for downstream …

Impeccable: Integrated modeling pipeline for covid cure by assessing better leads

AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik… - Proceedings of the 50th …, 2021 - dl.acm.org
The drug discovery process currently employed in the pharmaceutical industry typically
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …

Raptor: Ravenous throughput computing

A Merzky, M Turilli, S Jha - 2022 22nd IEEE International …, 2022 - ieeexplore.ieee.org
We describe the design, implementation and performance of the RADICAL-Pilot task overlay
(RAPTOR). RAPTOR enables the execution of heterogeneous tasks-ie, functions and …

[ΒΙΒΛΙΟ][B] Artificial intelligence and high-performance computing for accelerating structure-based drug discovery

AR Clyde - 2022 - search.proquest.com
Traditional techniques for discovering novel drugs are too slow for 21st challenges, from
precision oncology to emerging global pandemics. The COVID-19 Pandemic demonstrated …

[PDF][PDF] Navigating the molecular maze: A Python-powered approach to virtual drug screening

J Raicu, V Hayot-Sasson, K Chard… - … Conference for High …, 2023 - johnny-raicu.github.io
The COVID-19 pandemic has highlighted the power of using computational methods for
virtual drug screening. However, the molecular search space is enormous and protein …

Optimal Decision Making for Accelerating Scientific Discovery

HM Woo - 2022 - oaktrust.library.tamu.edu
Scientific discovery is the process of finding answers to scientific inquiries. Scientific
discovery forms the basis of scientific/engineering applications as it serves as an operational …