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

, , , , , and . J. Chem. Inf. Model., 63 (7): 1858-1864 (April 2023)

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Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results., , , , , and . J. Chem. Inf. Model., 63 (7): 1858-1864 (April 2023)Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19., , , , , , , , , and 41 other author(s). J. Chem. Inf. Model., 60 (12): 5832-5852 (2020)High-throughput virtual laboratory for drug discovery using massive datasets., , , , , , , , , and 2 other author(s). Int. J. High Perform. Comput. Appl., (2021)AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings., , , and . J. Chem. Inf. Model., 61 (8): 3891-3898 (2021)Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking., , , , , and . Parallel Comput., (2022)Parallelizing Irregular Computations for Molecular Docking., , , , , and . IA3@SC, page 12-21. IEEE, (2020)Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species., , , , , and . J. Chem. Inf. Model., 63 (17): 5631-5640 (September 2023)GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research., , , , , , , , , and 5 other author(s). BCB, page 43:1-43:10. ACM, (2020)Pre-exascale accelerated application development: The ORNL Summit experience., , , , , , , , , and 16 other author(s). IBM J. Res. Dev., 64 (3/4): 11:1-11:21 (2020)Using Compiler Directives for Performance Portability in Scientific Computing: Kernels from Molecular Simulation., , and . WACCPD@SC, volume 11381 of Lecture Notes in Computer Science, page 22-47. Springer, (2018)