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D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU.

, , , , , , and . J. Comput. Aided Mol. Des., 33 (12): 1071-1081 (2019)

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Result-Set Management for NDP Operations on Smart Storage., , , , , , and . DaMoN, page 12:1-12:5. ACM, (2022)Experiences Migrating CUDA to SYCL: A Molecular Docking Case Study., , and . IWOCL, page 15:1-15:11. ACM, (2023)Graphtoy: Fast Software Simulation of Applications for AMD's AI Engines., , , and . ARC, volume 14553 of Lecture Notes in Computer Science, page 166-180. Springer, (2024)On the necessity of explicit cross-layer data formats in near-data processing systems., , , , , , and . Distributed Parallel Databases, 40 (1): 27-45 (2022)Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking., , , , , and . Parallel Comput., (2022)A cost model for NDP-aware query optimization for KV-stores., , , , , , and . DaMoN, page 12:1-12:5. ACM, (2021)Altis-SYCL: Migrating Altis Benchmarking Suite from CUDA to SYCL for GPUs and FPGAs., , , , and . SC Workshops, page 547-555. ACM, (2023)Parallelizing Irregular Computations for Molecular Docking., , , , , and . IA3@SC, page 12-21. IEEE, (2020)DAPHNE - An automotive benchmark suite for parallel programming models on embedded heterogeneous platforms: work-in-progress., , , and . EMSOFT Companion, page 4. ACM, (2019)Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4., , , , , , , , , and . J. Comput. Aided Mol. Des., 33 (12): 1011-1020 (2019)