AutoDock Vina 1.2. 0: New docking methods, expanded force field, and python bindings
AutoDock Vina is arguably one of the fastest and most widely used open-source programs
for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks …
for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks …
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search
AutoDock4 is a widely used program for docking small molecules to macromolecular targets.
It describes ligand–receptor interactions using a physics-inspired scoring function that has …
It describes ligand–receptor interactions using a physics-inspired scoring function that has …
The role of artificial intelligence in drug screening, drug design, and clinical trials
Y Wu, L Ma, X Li, J Yang, X Rao, Y Hu, J **… - Frontiers in …, 2024 - frontiersin.org
The role of computational tools in drug discovery and development is becoming increasingly
important due to the rapid development of computing power and advancements in …
important due to the rapid development of computing power and advancements in …
Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking
Irregular applications can be found in different scientific fields. In computer-aided drug
design, molecular docking simulations play an important role in finding promising drug …
design, molecular docking simulations play an important role in finding promising drug …
The AutoDock suite at 30
The AutoDock suite provides a comprehensive toolset for computational ligand docking and
drug design and development. The suite builds on 30 years of methods development …
drug design and development. The suite builds on 30 years of methods development …
Accelerating autodock vina with gpus
AutoDock Vina is one of the most popular molecular docking tools. In the latest benchmark
CASF-2016 for comparative assessment of scoring functions, AutoDock Vina won the best …
CASF-2016 for comparative assessment of scoring functions, AutoDock Vina won the best …
GPU-accelerated drug discovery with docking on the summit supercomputer: Porting, optimization, and application to COVID-19 research
S LeGrand, A Scheinberg, AF Tillack… - Proceedings of the 11th …, 2020 - dl.acm.org
Protein-ligand docking is an in silico tool used to screen potential drug compounds for their
ability to bind to a given protein receptor within a drug-discovery campaign. Experimental …
ability to bind to a given protein receptor within a drug-discovery campaign. Experimental …
High-throughput virtual laboratory for drug discovery using massive datasets
Time-to-solution for structure-based screening of massive chemical databases for COVID-19
drug discovery has been decreased by an order of magnitude, and a virtual laboratory has …
drug discovery has been decreased by an order of magnitude, and a virtual laboratory has …
Brief literature review and comprehensive bioinformatics analytics unravel the potential mechanism of curcumin in the treatment of periodontitis
X Huang, Y Liu, Q Wang, HM Rehman, D Horváth… - BMC Oral Health, 2023 - Springer
Objective Periodontitis is a chronic oral disease prevalent worldwide, and natural products
are recommended as adjunctive therapy due to their minor side effects. Curcumin, a widely …
are recommended as adjunctive therapy due to their minor side effects. Curcumin, a widely …
Supercomputing pipelines search for therapeutics against covid-19
The urgent search for drugs to combat SARS-CoV-2 has included the use of
supercomputers. The use of general-purpose graphical processing units (GPUs), massive …
supercomputers. The use of general-purpose graphical processing units (GPUs), massive …