Andreas F. Tillack

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 10

Top Topics

Irregularly Shaped

Top Venues

J. Chem. Inf. Model.

IBM J. Res. Dev.

Publications

Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas F. Tillack, Althea T. Hansel-Harris, Stefano Forli
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species. J. Chem. Inf. Model. 63 (17) (2023)
Althea T. Hansel-Harris, Diogo Santos-Martins, Niccolò Bruciaferri, Andreas F. Tillack, Matthew Holcomb, Stefano Forli
Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results. J. Chem. Inf. Model. 63 (7) (2023)
Leonardo Solis-Vasquez, Andreas F. Tillack, Diogo Santos-Martins, Andreas Koch, Scott LeGrand, Stefano Forli
Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking. Parallel Comput. 109 (2022)
Jens Glaser, Josh Vincent Vermaas, David M. Rogers, Jeff Larkin, Scott LeGrand, Swen Boehm, Matthew B. Baker, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Ada Sedova, Oscar R. Hernandez
High-throughput virtual laboratory for drug discovery using massive datasets. Int. J. High Perform. Comput. Appl. 35 (5) (2021)
Jérôme Eberhardt, Diogo Santos-Martins, Andreas F. Tillack, Stefano Forli
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. J. Chem. Inf. Model. 61 (8) (2021)
Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Josh Vincent Vermaas, Rupesh Agarwal, Jeff Larkin, Duncan Poole, Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, Oscar R. Hernandez, Jeremy C. Smith, Ada Sedova
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. BCB (2020)
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, D. W. Kneller, A. 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, Y. 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) (2020)
Lixiang Luo, Tjerk P. Straatsma, Luis Enrique Aguilar-Suárez, Ria Broer, Dmytro Bykov, Eduardo F. D'Azevedo, Shirin S. Faraji, Kalyana C. Gottiparthi, Coen de Graaf, J. Austin Harris, Remco W. A. Havenith, Hans Jørgen Aagard Jensen, Wayne Joubert, R. K. Kathir, Jeff Larkin, Ying Wai Li, Dmitry I. Lyakh, O. E. Bronson Messer, Matthew R. Norman, Joseph C. Oefelein, Ramanan Sankaran, Andreas F. Tillack, Ashleigh L. Barnes, Lucas Visscher, Jack C. Wells, Meilani Wibowo
Pre-exascale accelerated application development: The ORNL Summit experience. IBM J. Res. Dev. 64 (3/4) (2020)
Leonardo Solis-Vasquez, Diogo Santos-Martins, Andreas F. Tillack, Andreas Koch, Jérôme Eberhardt, Stefano Forli
Parallelizing Irregular Computations for Molecular Docking. IA3@SC (2020)
Ada Sedova, Andreas F. Tillack, Arnold N. Tharrington
Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation. WACCPD@SC (2018)