Gaba M, Gaba P, Singh S, Gupta GD. An overview on molecular docking. Int J Drug Dev Res. 2010; 2 :219–231.Gaba Punam et al., An Overview of Molecular Docking - Monica - 2010 () Citation Context ...ng. A database is an organized collection of information arranged and presented ...
In this chapter, we intend to highlight the strengths and pitfalls of main steps of molecular docking and suggest possible roadmaps, methods, and strategies, which can increase hit rate in VS and advance to finding new drug candidates. Show moreView chapter Chapter Overview of Computer-Aided ...
3.5.2.2 Molecular docking Information gathered from molecular docking of chemicals into receptors has been used routinely, particularly as a drug discovery tool enabling the early identification of potentially active candidate molecules. These techniques facilitate the development of mechanism-based models, ...
此外,可以使用新类型的特征(分子间特征、仅配体和仅蛋白质特征)来提高评分函数的性能,将这些评分函数作为开放软件生成对于这个领域的更多研究人员来说也非常重要。 Li, J., Fu, A. & Zhang, L. An Overview of Scoring Functions Used for Protein–Ligand Interactions in Molecular Docking.Interdiscip Sci Comput...
The molecular docking web interface was developed to execute Autodock3.05 molecular docking program in the Grid environment. The nature of the application which allows the whole docking jobs to be broken up into multiple small independent tasks, has the potential of utilizing the availability of the...
However, each of these test compounds' inhibition potential has not been known really well and still needs to be explored. In this research, the molecular docking simulation and the physicochemical and pharmacochemical descriptor analysis (using SwissADME server) were used to explore the potential ...
Molecular docking is a computerized method predicting the optimal relative orientation of a molecule interacting with active sites of another molecule to form a bimolecular complex through non-covalent bonds, mainly including hydrophobic forces and hydrogen bondings (Huang, Shoichet, & Irwin, 2006). It...
The mechanism and targets of CSMFCH against OA are relevant to hormone regulation, oxidant stress, and reproductive promotion. In order to validate network pharmacology results, molecular docking and experiment validation were conducted. In detail, molecular docking was employed to verify the strong ...
- 《Molecular Medicine》 被引量: 0发表: 2024年 Computer-Aided Identification of Bioactive compounds of Azadirachta indica (Neem) with Potential activity against SARS-CoV-2 main protease Coronavirus disease 2019 (COVID-19) is a zoonotic disease caused by a novel virulent virus known as Severe ...
Protein-docking is a molecular modeling problem which aims to predict, with computer science algorithms and techniques, the mutual orientation and position of two molecules forming a complex. From: Encyclopedia of Bioinformatics and Computational Biology, 2019 ...