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, 175-86 (1996).↵ Gschwend, D.A., Good, A.C. and Kuntz, I.D. ( 1996 ) Molecular docking towards ...
Abdolmaleki等人[19]和Scotti等人[20]引用了使用对接、QSAR(定量结构-活性关系)、SAR(结构-活性关系)和药效团开发多靶向治疗的例子。计算框架目前也应用于筛选拓扑异构酶IB和酪氨酸- DNA磷酸二酯酶等靶标的双重抑制剂,这对癌症治疗[21]至关重要。此外,考虑到药物设计过程中观察到的脱靶的结构基础,从HDACs(组蛋白...
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 substances called nutraceuticals are present in food sources ...
Despite intense efforts in developing conventional SFs, which are either force-field based, knowledge-based, or empirical, their limited docking power (or ability to successfully identify the correct pose) has been a major impediment to cost-effective drug discovery. Therefore, in this work, we ...
of the enzyme (Fig.7A). Reported inhibitors interacted with the key amino acids in the acid sphingomyelinase active site, indicating their inhibition activities as confirmed by their docking scores (S) and binding modes compared to that of the candidate drug amiodarone (Figures.7B and Table3)...
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...
Virtual screening and molecular docking constitute great alternatives in order to find hit compounds. Novel infection targets can also be defined and employed together with molecular docking tools in drug discovery programs. Thus, thirty-two natural compounds were docked within the active site of N-...
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, ...
Methods: In this study, we present the results of molecular docking processes through high throughput virtual screening to analyze drugs recommended for the treatment of COVID-19. Results: Atovaquone, fexofenadine acetate (Allegra), ethamidindole, baicalin, glycyrrhetic acid, justicidin D, eupho...
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...