Andreas F. Tillack

According to our database, Andreas F. Tillack authored at least 12 papers between 2018 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2025

Meeko: Molecule Parametrization and Software Interoperability for Docking and Beyond.

Diogo Santos-Martins, Yiran He, Jérôme Eberhardt, Parnika Sharma, Niccolò Bruciaferri, Matthew Holcomb, Manuel A. Llanos, Althea T. Hansel-Harris, Allison Pearl Barkdull, Andreas F. Tillack, Giulia Bianco, May-Linn Paulsen, Joani Mato, Ishan Taneja, Stefano Forli

J. Chem. Inf. Model., 2025

Architecting Tensor Core-Based Reductions for Irregular Molecular Docking Kernels.

Leonardo Solis-Vasquez, Andreas F. Tillack, Diogo Santos-Martins, Andreas Koch, Stefano Forli

Proceedings of the SC '25 Workshops of the International Conference for High Performance Computing, 2025

2023

Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species.

Giulia Bianco, Matthew Holcomb, Diogo Santos-Martins, Andreas F. Tillack, Althea T. Hansel-Harris, Stefano Forli

J. Chem. Inf. Model., September, 2023

Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results.

Althea T. Hansel-Harris, Diogo Santos-Martins, Niccolò Bruciaferri, Andreas F. Tillack, Matthew Holcomb, Stefano Forli

J. Chem. Inf. Model., April, 2023

2022

Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking.

Leonardo Solis-Vasquez, Andreas F. Tillack, Diogo Santos-Martins, Andreas Koch, Scott LeGrand, Stefano Forli

Parallel Comput., 2022

2021

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings.

Jérôme Eberhardt, Diogo Santos-Martins, Andreas F. Tillack, Stefano Forli

J. Chem. Inf. Model., 2021

High-throughput virtual laboratory for drug discovery using massive datasets.

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

Int. J. High Perform. Comput. Appl., 2021

2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

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 A. 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

J. Chem. Inf. Model., 2020

Pre-exascale accelerated application development: The ORNL Summit experience.

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, James 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

IBM J. Res. Dev., 2020

Parallelizing Irregular Computations for Molecular Docking.

Leonardo Solis-Vasquez, Diogo Santos-Martins, Andreas F. Tillack, Andreas Koch, Jérôme Eberhardt, Stefano Forli

Proceedings of the 10th IEEE/ACM Workshop on Irregular Applications: Architectures and Algorithms, 2020

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.

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

Proceedings of the BCB '20: 11th ACM International Conference on Bioinformatics, 2020

2018

Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation.

Ada Sedova, Andreas F. Tillack, Arnold N. Tharrington

Proceedings of the Accelerator Programming Using Directives - 5th International Workshop, 2018