Jérôme Baudry

15 papers B 1Journal 12Unranked 2
YearRankTypeTitle / Venue / Authors
2022 — conf
Wavelet-based Spectral Analysis For Protein Conformation Selection and Prediction Using AI in Drug Discovery Applications.
BIBM
Shivangi Gupta, Vineetha Menon, Jérôme Baudry
2021 B conf
The Convergence of HPC, AI and Big Data in Rapid-Response to the COVID-19 Pandemic.
SMC
Sreenivas R. Sukumar, Jacob A. Balma, Christopher D. Rickett, Kristyn J. Maschhoff, Joseph Landman, Charles R. Yates, Amar G. Chittiboyina, Yuri K. Peterson, Aaron Vose, Kendall G. Byler, Jérôme Baudry, Ikhlas A. Khan
2020 J jnl
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
J. Chem. Inf. Model.
Atanu Acharya, Rupesh Agarwal, Matthew B. Baker, Jérôme Baudry, Debsindhu Bhowmik, Swen Böhm, Kendall G. Byler, Sam Yen-Chi Chen, Leighton Coates, Connor J. Cooper, Omar Demerdash, Isabella Daidone, John D. Eblen, Sally R. Ellingson, Stefano Forli, Jens Glaser, James C. Gumbart, John Gunnels, Oscar R. Hernandez, Stephan Irle, Daniel W. Kneller, Andrey Kovalevsky, Jeffrey M. Larkin, Travis J. Lawrence, Scott LeGrand, Shih-Hsien Liu, Julie C. Mitchell, Gilchan Park, Jerry M. Parks, Anna Pavlova, Loukas Petridis, Duncan Poole, Line Pouchard, Arvind Ramanathan, David M. Rogers, Diogo Santos-Martins, Aaron Scheinberg, Ada Sedova, Yue Shen, Jeremy C. Smith, Micholas Dean Smith, Carlos Soto, Aristides Tsaris, Mathialakan Thavappiragasam, Andreas F. Tillack, Josh Vincent Vermaas, Van Quan Vuong, Junqi Yin, Shinjae Yoo, Mai Zahran, Laura Zanetti Polzi
2019 — conf
Novel K-Means Clustering-based Undersampling and Feature Selection for Drug Discovery Applications.
BIBM
Vishnu Sripriya Akondi, Vineetha Menon, Jérôme Baudry, Jana Whittle
2016 J jnl
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex.
J. Chem. Inf. Model.
Karan Kapoor, Nicole McGill, Cynthia B. Peterson, Harold V. Meyers, Michael N. Blackburn, Jérôme Baudry
2014 J jnl
Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer.
Concurr. Comput. Pract. Exp.
Sally R. Ellingson, Dakshanamurthy Sivanesan, Milton Brown, Jeremy C. Smith, Jérôme Baudry
2014 J jnl
High-throughput virtual molecular docking with AutoDockCloud.
Concurr. Comput. Pract. Exp.
Sally R. Ellingson, Jérôme Baudry
2013 J jnl
Conformational Coupling between Receptor and Kinase Binding Sites through a Conserved Salt Bridge in a Signaling Complex Scaffold Protein.
PLoS Comput. Biol.
Davi R. Ortega, Guoya Mo, Kwangwoon Lee, Hongjun Zhou, Jérôme Baudry, Frederick W. Dahlquist, Igor B. Zhulin
2013 J jnl
STAAR: Statistical analysis of aromatic rings.
J. Comput. Chem.
David D. Jenkins, Jason B. Harris, Elizabeth E. Howell, Robert J. Hinde, Jérôme Baudry
2013 J jnl
VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.
J. Comput. Chem.
Sally R. Ellingson, Jeremy C. Smith, Jérôme Baudry
2011 J jnl
Determining anion-quadrupole interactions among protein, DNA, and ligand molecules.
BMC Bioinform.
Jason B. Harris, David D. Jenkins, Jonathan Reyles, Stephanie Rickett, Jordan M. Utley, Elizabeth E. Howell, Jérôme Baudry, Robert J. Hinde
2011 J jnl
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.
J. Comput. Chem.
Barbara Collignon, Roland Schulz, Jeremy C. Smith, Jérôme Baudry
2004 J jnl
Classical force field parameters for the heme prosthetic group of cytochrome c.
J. Comput. Chem.
Felix Autenrieth, Emad Tajkhorshid, Jérôme Baudry, Zaida Luthey-Schulten
1999 J jnl
Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin.
J. Comput. Chem.
Serge Crouzy, Jérôme Baudry, Jeremy C. Smith, Benoît Roux
1997 J jnl
Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics.
J. Chem. Inf. Comput. Sci.
Jérôme Baudry, Serge Crouzy, Benoît Roux, Jeremy C. Smith