Results 11 to 20 of about 46,324 (245)
Accelerating AutoDock Vina with GPUs [PDF]
Molecules, 2022 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 docking power among all the docking tools.
Shidi Tang, Ruiqi Chen, Yanxiang Zhu
exaly +5 more sources
Comparing AutoDock and Vina in Ligand/Decoy Discrimination for Virtual Screening
Applied Sciences (Switzerland), 2019 AutoDock and Vina are two of the most widely used protein−ligand docking programs. The fact that these programs are free and available under an open source license, also makes them a very popular first choice for many users and a common starting ...
Tatiana F Vieira, Sérgio F. Sousa
exaly +4 more sources
Ecotoxicology and Environmental Safety, 2022 Molecular docking is a widely used method to predict the binding modes of small-molecule ligands to the target binding site. However, it remains a challenge to identify the correct binding conformation and the corresponding binding affinity for a series ...
Aiqian Zhang, Jianjie Fu, Xian Liu
exaly +3 more sources
Multilevel Parallelization of AutoDock 4.2 [PDF]
Journal of Cheminformatics, 2011 Background Virtual (computational) screening is an increasingly important tool for drug discovery. AutoDock is a popular open-source application for performing molecular docking, the prediction of ligand-receptor interactions.
Norgan Andrew P +4 more
doaj +2 more sources
COMPUTER SIMULATION OF GLICOPHORIN A AND 4-METHYL-2,6-DIISOBORNILFENOL INTERACTION BY AUTODOCK AND HEXSERVER PROGRAMS [PDF]
Бюллетень сибирской медицины, 2014 4-methyl-2,6-diisobornilphenol (dibornol) – a promising drug with a hemorheological activity. Glycophorin A is one of erythrocyte membrane proteins involved in the aggregation and possibly mediating rheological effects of dibornol.Objective: to conduct a
O. I. Ostrikova
doaj +2 more sources
Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina. [PDF]
PLoS ONE, 2010 The AutoDock family of software has been widely used in protein-ligand docking research. This study compares AutoDock 4 and AutoDock Vina in the context of virtual screening by using these programs to select compounds active against HIV protease.Both ...
Max W Chang +3 more
doaj +2 more sources
An accurate and universal protein-small molecule batch docking solution using Autodock Vina
Results in Engineering, 2023 As an important theoretical computation method in computer-aided drug design, molecular docking has significantly shifted the paradigm of drug discovery.
Qilei Liu, Xinhao Che
exaly +3 more sources
Molecular docking approach to identify potential anticancer agents from Sida cordifolia and Eupatorium triplinervis [PDF]
Journal of Veterinary and Animal Sciences, 2023 Sida cordifolia and Eupatorium triplinervis have been used traditionally for treatment of various ailments. An in-silico study was carried out to identify the interaction between the selected phytocompounds with B-cell lymphoma 2 (Bcl2).
K. Priyanka Menon +3 more
doaj +1 more source
Molecules, 2023 A number of phytochemicals have been identified as promising drug molecules against a variety of diseases using an in-silico approach. The current research uses this approach to identify the phyto-derived drugs from Andrographis paniculata (Burm.
Jameel M. Al-Khayri +5 more
doaj +1 more source
Journal of Ayurveda, 2023 Introduction: Artificial intelligence goes hand in hand with computational screening in identifying the hit molecule from a repository comprised of thousands of candidates.
T Thiyagasundaram +2 more
doaj +1 more source