Publications by authors named "Austin Clyde"

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Integration of Computational Docking into Anti-Cancer Drug Response Prediction Models.
Oleksandr Narykov, Yitan Zhu, Thomas Brettin, Yvonne A Evrard, Alexander Partin, Austin Clyde

Cancers (Basel)· December 2023

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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Melissa L Boby, Daren Fearon, Matteo Ferla, Mihajlo Filep, Lizbé Koekemoer, Austin Clyde

Science· November 2023

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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Austin Clyde

J Chem Inf Model· March 2023

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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection.
Austin Clyde, Xuefeng Liu, Thomas Brettin, Hyunseung Yoo, Alexander Partin

Sci Rep· February 2023

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Deep learning methods for drug response prediction in cancer: Predominant and emerging trends.
Alexander Partin, Thomas S Brettin, Yitan Zhu, Oleksandr Narykov, Austin Clyde

Front Med (Lausanne)· February 2023

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#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia Rosenfeld, Nicholas Wauer, Austin Clyde

Int J High Perform Comput Appl· January 2023

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Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action.
Anda Trifan, Defne Gorgun, Michael Salim, Zongyi Li, Alexander Brace, Austin Clyde

Int J High Perform Comput Appl· November 2022

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GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics.
Maxim Zvyagin, Alexander Brace, Kyle Hippe, Yuntian Deng, Bin Zhang, Austin Clyde

bioRxiv· November 2022

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AI for science and global citizens.
Austin Clyde

Patterns (N Y)· February 2022

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A cross-study analysis of drug response prediction in cancer cell lines.
Fangfang Xia, Jonathan Allen, Prasanna Balaprakash, Thomas Brettin, Cristina Garcia-Cardona, Austin Clyde

Brief Bioinform· January 2022

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High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Austin Clyde, Stephanie Galanie, Daniel W Kneller, Heng Ma, Yadu Babuji

J Chem Inf Model· January 2022

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Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
Daniel W Kneller, Hui Li, Stephanie Galanie, Gwyndalyn Phillips, Audrey Labbé, Austin Clyde

J Med Chem· December 2021

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Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.
Agastya P Bhati, Shunzhou Wan, Dario Alfè, Austin R Clyde, Mathis Bode

Interface Focus· December 2021

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Ultrahigh Throughput Protein-Ligand Docking with Deep Learning.
Austin Clyde

Methods Mol Biol· November 2021

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#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol.
Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia Rosenfeld, Nicholas Wauer, Austin Clyde

bioRxiv· November 2021

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AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Lorenzo Casalino, Abigail C Dommer, Zied Gaieb, Emilia P Barros, Terra Sztain, Austin Clyde

Int J High Perform Comput Appl· September 2021

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Learning curves for drug response prediction in cancer cell lines.
Alexander Partin, Thomas Brettin, Yvonne A Evrard, Yitan Zhu, Hyunseung Yoo, Austin Clyde

BMC Bioinformatics· May 2021

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