Results 331 to 340 of about 4,323,150 (379)

Applying molecular docking to pesticides.

Pest Management Science, 2023
Pesticide creation is related to sustainable agricultural development and ecological safety, and molecular docking technology can effectively help pesticide innovation. This paper introduces the basic theory of molecular docking, pesticide databases, and
Yang Hou, Yuqian Bai, Chang Lu, Qiuchan Wang, Zishi Wang, Jinsheng Gao, Hongliang Xu   +6 more
semanticscholar   +3 more sources

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

Journal of Chemical Information and Modeling, 2021
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 support for modeling specific features such as macrocycles or explicit water
Jérôme Eberhardt, Diogo Santos-Martins, A. Tillack, Stefano Forli   +3 more
semanticscholar   +1 more source

Dockey: a modern integrated tool for large-scale molecular docking and virtual screening

Briefings Bioinform., 2023
Molecular docking is a structure-based and computer-aided drug design approach that plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most widely used molecular docking tool for study of protein-ligand interactions and ...
Lianming Du, Chaoyue Geng, Qianglin Zeng, Ting Huang, Jie Tang, Yiwen Chu, Kelei Zhao   +6 more
semanticscholar   +1 more source

Molecular Docking Algorithms

Current Drug Targets, 2008
By means of virtual screening of small molecules databases it is possible to identify new potential inhibitors against a target of interest. Molecular docking is a computer simulation procedure to predict the conformation of a receptor-ligand complex. Each docking program makes use of one or more specific search algorithms, which are the methods used ...
Raquel, Dias, Walter Filgueira, de Azevedo   +1 more
openaire   +2 more sources

Molecular Docking: Principles, Advances, and its Applications in Drug Discovery

Letters in Drug Design & Discovery, 2022
Molecular docking is a structure-based computational method that generates the binding pose and affinity between ligands and targets. There are many powerful docking programs. However, there is no single program that is suitable for every system. Hence,
M. T. Muhammed, Esin Aki-Yalcin
semanticscholar   +1 more source

Molecular Docking

2008
Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure. Successful docking methods search high-dimensional spaces effectively and use a scoring function that ...
Garrett M, Morris, Marguerita, Lim-Wilby
openaire   +2 more sources

GPU-Accelerated Flexible Molecular Docking

The Journal of Physical Chemistry B, 2021
Virtual screening is a key enabler of computational drug discovery and requires accurate and efficient structure-based molecular docking. In this work, we develop algorithms and software building blocks for molecular docking that can take advantage of graphics processing units (GPUs).
Mengran Fan, Jian Wang, Huaipan Jiang, Yilin Feng, Mehrdad Mahdavi, Kamesh Madduri, Mahmut T. Kandemir, Nikolay V. Dokholyan   +7 more
openaire   +2 more sources

Molecular Docking Methodologies

2012
Molecular docking represents an important technology for structure-based drug design. Docking is a computational technique aimed at the prediction of the most favorable ligand-target spatial configuration and an estimate of the corresponding complex free energy, although as stated at the beginning accurate scoring methods remain still elusive.
Bortolato A., Fanton M., Mason J. S., Moro S.   +3 more
openaire   +2 more sources

Lean-Docking: Exploiting Ligands’ Predicted Docking Scores to Accelerate Molecular Docking

Journal of Chemical Information and Modeling, 2021
In structure-based virtual screening (SBVS), a binding site on a protein structure is used to search for ligands with favorable nonbonded interactions. Because it is computationally difficult, docking is time-consuming and any docking user will eventually encounter a chemical library that is too big to dock.
Francois Berenger, Ashutosh Kumar, Kam Y. J. Zhang, Yoshihiro Yamanishi   +3 more
openaire   +2 more sources

NMR‐Assisted Molecular Docking Methodologies

Molecular Informatics, 2015
AbstractNuclear magnetic resonance (NMR) spectroscopy and molecular docking are regularly being employed as helpful tools of drug discovery research. Molecular docking is an extremely rapid method to evaluate possible binders from a large chemical library in a fast and cheap manner.
STURLESE, MATTIA, BELLANDA, MASSIMO, MORO, STEFANO   +2 more
openaire   +3 more sources