Molecular docking is a widely-employed method in structure-based drug design. An essential component of molecular docking programs is a scoring function (SF) that can be used to identify the most stable binding pose of a ligand, when bound to a receptor protein, from among a large set of ...
Molecular docking towards drug discovery. J. Mol. Recognition 9:175-186, 1996.Gschwend D, Good C, Kuntz ID. Molecular docking towards drug discovery. J Mol Recognit 1996; 9:175-186.Gschwend, D.A., Good, A.C. & Kuntz, I.D. Molecular docking towards drug discovery. J Mol Recognit 9...
Molecular-Docking-Based Drug Design and Discovery: Rational Drug Design for the Subtype Selective GPCR Ligands 来自 Semantic Scholar 喜欢 0 阅读量: 30 作者: SK Kim 摘要: Currently 30-50% of drug targets are G Protein-Coupled Receptors (GPCRs). However, the clinical useful drugs for targeting...
Molecular docking is a computational method used in drug design that predicts the interaction between a protein target and a small molecule, helping to understand and predict molecular recognition. From: Progress in Medicinal Chemistry, 2021
Structure-based approach for drug discovery: In-silico molecular modelling and docking studies of tumor suppressor protein p53 with berberine, gallic acid,... Structure-based approach for drug discovery: In-silico molecular modelling and docking studies of tumor suppressor protein p53 with berberine, ...
Molecular Docking A powerful approach for structure-based drug discovery 热度: 页数:24 分子组装抗菌技术的介绍 Molecular Assembling Anti Microbial 热度: 页数:20 Molecular Electronics An Introduction to Theory and… 热度: 页数:19 homology modeling of human ccr5 and analysis of its binding proper...
不幸的是,自SBDD (Structure-Based Drug Designing,基于结构的药物设计)提出30年以来,计算工具仍然不足以准确预测结合亲和力,必须通过物理实验来确定结合,尽管已有50项研究通过临床试验或市场批准[211-213]。新的预测工具和算法将大大缩短药物发现的时间,并在早期阶段消除不需要的分子[214,215]。其中一些在表6中给出...
The docking procedure was performed in a flexible docking mode, which creates conformations for each input ligand automatically. The produced ligand poses were subjected to a series of hierarchical filters to asses ligand's interaction with the receptor. This approach penalizes steric conflicts while ...
Book description Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The ... read full description Purchase book Share this book Purchase institutional access Browse...
A Combined Drug Discovery Strategy Based on Machine Learning and Molecular Docking Zhang, Yanmin,Wang, Yuchen,Zhou, Weineng,... - 《Chemical Biology & Drug Design》 - 2019 - 被引量: 0 Scoring functions...