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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection
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 …
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
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 …
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …
Deep surrogate docking: accelerating automated drug discovery with graph neural networks
R Hosseini, F Simini, A Clyde… - ar** novel energy storage devices based on organic electrode materials that …
Raptor: Ravenous throughput computing
We describe the design, implementation and performance of the RADICAL-Pilot task overlay
(RAPTOR). RAPTOR enables the execution of heterogeneous tasks-ie, functions and …
(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 …
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
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 …
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 …
discovery forms the basis of scientific/engineering applications as it serves as an operational …