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Jérôme Baudry
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2020 – today
- 2022
- [c3]Shivangi Gupta, Vineetha Menon, Jérôme Baudry:
Wavelet-based Spectral Analysis For Protein Conformation Selection and Prediction Using AI in Drug Discovery Applications. BIBM 2022: 2595-2602 - 2021
- [c2]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:
The Convergence of HPC, AI and Big Data in Rapid-Response to the COVID-19 Pandemic. SMC 2021: 157-172 - 2020
- [j12]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
:
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020)
2010 – 2019
- 2019
- [c1]Vishnu Sripriya Akondi, Vineetha Menon, Jérôme Baudry, Jana Whittle:
Novel K-Means Clustering-based Undersampling and Feature Selection for Drug Discovery Applications. BIBM 2019: 2771-2778 - 2016
- [j11]Karan Kapoor
, Nicole McGill, Cynthia B. Peterson, Harold V. Meyers, Michael N. Blackburn, Jérôme Baudry:
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex. J. Chem. Inf. Model. 56(3): 535-547 (2016) - 2014
- [j10]Sally R. Ellingson, Jérôme Baudry:
High-throughput virtual molecular docking with AutoDockCloud. Concurr. Comput. Pract. Exp. 26(4): 907-916 (2014) - [j9]Sally R. Ellingson, Dakshanamurthy Sivanesan
, Milton Brown, Jeremy C. Smith
, Jérôme Baudry:
Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer. Concurr. Comput. Pract. Exp. 26(6): 1268-1277 (2014) - 2013
- [j8]David D. Jenkins, Jason B. Harris, Elizabeth E. Howell
, Robert J. Hinde
, Jérôme Baudry:
STAAR: Statistical analysis of aromatic rings. J. Comput. Chem. 34(6): 518-522 (2013) - [j7]Sally R. Ellingson, Jeremy C. Smith
, Jérôme Baudry:
VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers. J. Comput. Chem. 34(25): 2212-2221 (2013) - [j6]Davi R. Ortega, Guoya Mo, Kwangwoon Lee
, Hongjun Zhou, Jérôme Baudry, Frederick W. Dahlquist, Igor B. Zhulin
:
Conformational Coupling between Receptor and Kinase Binding Sites through a Conserved Salt Bridge in a Signaling Complex Scaffold Protein. PLoS Comput. Biol. 9(11) (2013) - 2011
- [j5]Jason B. Harris, David D. Jenkins, Jonathan Reyles, Stephanie Rickett, Jordan M. Utley, Elizabeth E. Howell
, Jérôme Baudry, Robert J. Hinde:
Determining anion-quadrupole interactions among protein, DNA, and ligand molecules. BMC Bioinform. 12(S-7): A5 (2011) - [j4]Barbara Collignon, Roland Schulz
, Jeremy C. Smith
, Jérôme Baudry:
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers. J. Comput. Chem. 32(6): 1202-1209 (2011)
2000 – 2009
- 2004
- [j3]Felix Autenrieth, Emad Tajkhorshid
, Jérôme Baudry, Zaida Luthey-Schulten
:
Classical force field parameters for the heme prosthetic group of cytochrome c. J. Comput. Chem. 25(13): 1613-1622 (2004)
1990 – 1999
- 1999
- [j2]Serge Crouzy, Jérôme Baudry, Jeremy C. Smith, Benoît Roux:
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. 20(15): 1644-1658 (1999) - 1997
- [j1]Jérôme Baudry, Serge Crouzy, Benoît Roux, Jeremy C. Smith
:
Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics. J. Chem. Inf. Comput. Sci. 37(6): 1018-1024 (1997)
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