In subject area: Biochemistry, Genetics and Molecular Biology Molecular docking is a computational procedure that aims to predict the favored orientation of a ligand to its macromolecular target (receptor), when these are bound to each other to form a stable complex. ...
Molecular docking 来自 NCBI 喜欢 0 阅读量: 1210 作者:GM Morris,M Lim-Wilby 摘要: 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 ...
On the basis of binding affinity and IC50 value, 24th ligand was selected for the molecular docking purpose. In this study, out of all the reported inhibitors, 24th inhibitor ( N ,8-dihydroxy-8-(naphthalen-2-yl) octanamide zinc id- ZINC13474421) showed better binding with SmHDAC1 (8.1...
Molecular docking is a frequently used method in structure-based rational drug design. It is used for evaluating the complex formation of small ligands wit... A Rudnitskaya,B Török,M Török - 《Biochemistry & Molecular Biology Education》 被引量: 33发表: 2010年 Insight into the bin...
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substance
M Sahihi,Y Ghayeb - 《Computers in Biology & Medicine》 被引量: 19发表: 2014年 Synthesis, Molecular Structure, DFT Studies, In silico Docking and Molecular Dynamics Simulations of 2,6 dimethoxychalcone Derivatives as BRD4 Inhibitors molecular docking and molecular dynamics simulations against 5H21 ...
Molecular dynamics simulations revealed that temperature influences the spectrum of conformations adopted by the loop regions in the MP-4 structure. At an optimal temperature, MP-4 achieves maximal binding while above and below the optimum temperature, its functional activity is hampered due to ...
Recent advances in understanding sphingolipid metabolism and function in Saccharomyces cerevisiae have moved the field from an embryonic, descriptive phase... RC Dickson,RL Lester - BBA - Molecular and Cell Biology of Lipids 被引量: 716发表: 2002年 SPHINGOLIPID FUNCTIONS IN SACCHAROMYCES CEREVISIAE: ...
The mechanism of signal transduction in G-protein-coupled receptors (GPCRs) is a crucial step in cell signaling. However, the molecular details of this pro... S Vanni,M Neri,I Tavernelli,... - 《Journal of Molecular Biology》 被引量: 61发表: 2010年 Development, validation, and applicatio...
molecular dockingnumerical analysisoptimizationdata miningLimited to the incomplete molecular structure and the shortcomings of the scoring function, current docking applications are not accurate enough to predict the binding affinity. However, we could improve the current molecular docking technique by ...