Molecular docking as a popular tool in drug design, an in silico travel [0.03%]
分子对接在药物设计中的热门应用——计算机辅助之旅
Jerome de Ruyck,Guillaume Brysbaert,Ralf Blossey et al.
Jerome de Ruyck et al.
New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overv...
Identification of potential drug targets by subtractive genome analysis of Escherichia coli O157:H7: an in silico approach [0.03%]
通过基因组减法分析鉴定致病菌Escherichia coli O157:H7的药物作用靶点：一种生物信息学方法
Shakhinur Islam Mondal,Sabiha Ferdous,Nurnabi Azad Jewel et al.
Shakhinur Islam Mondal et al.
Bacterial enteric infections resulting in diarrhea, dysentery, or enteric fever constitute a huge public health problem, with more than a billion episodes of disease annually in developing and developed countries. In this study, the deadly ...
Kary Ocaña,Daniel de Oliveira
Kary Ocaña
Today's genomic experiments have to process the so-called "biological big data" that is now reaching the size of Terabytes and Petabytes. To process this huge amount of data, scientists may require weeks or months if they use their own work...
Adam Hospital,Josep Ramon Goñi,Modesto Orozco et al.
Adam Hospital et al.
Molecular dynamics simulations have evolved into a mature technique that can be used effectively to understand macromolecular structure-to-function relationships. Present simulation times are close to biologically relevant ones. Information...
Tools for visualization and analysis of molecular networks, pathways, and -omics data [0.03%]
分子网络、通路及组学数据的可视化和分析工具
Jose M Villaveces,Prasanna Koti,Bianca H Habermann
Jose M Villaveces
Biological pathways have become the standard way to represent the coordinated reactions and actions of a series of molecules in a cell. A series of interconnected pathways is referred to as a biological network, which denotes a more holisti...
Identification of highly conserved regions in L-segment of Crimean-Congo hemorrhagic fever virus and immunoinformatic prediction about potential novel vaccine [0.03%]
黏膜出血热病毒L段的高度保守区域鉴定及其潜在疫苗的免疫信息学预测
Arafat Rahman Oany,Shah Adil Ishtiyaq Ahmad,Mohammad Uzzal Hossain et al.
Arafat Rahman Oany et al.
Crimean-Congo hemorrhagic fever (CCHF) is a tick-borne zoonotic viral disease with a disease fatality rate between 15% and 70%. Despite the wide range of distribution, the virus (CCHFV) is basically endemic in Africa, Asia, eastern Europe, ...
Identification and analysis of potential targets in Streptococcus sanguinis using computer aided protein data analysis [0.03%]
利用计算机辅助的蛋白质数据分析方法鉴定和分析链球菌潜在靶标蛋白质
Md Rabiul Hossain Chowdhury,Md IqbalKaiser Bhuiyan,Ayan Saha et al.
Md Rabiul Hossain Chowdhury et al.
Purpose: Streptococcus sanguinis is a Gram-positive, facultative aerobic bacterium that is a member of the viridans streptococcus group. It is found in human mouths in dental plaque, which accounts for both dental cavitie...
The hemagglutinin of the influenza A(H1N1)pdm09 is mutating towards stability [0.03%]
甲型H1N1流感病毒的血凝素正在向稳定方向突变
Juan A Castelán-Vega,Anastasia Magaña-Hernández,Alicia Jiménez-Alberto et al.
Juan A Castelán-Vega et al.
The last influenza A pandemic provided an excellent opportunity to study the adaptation of the influenza A(H1N1)pdm09 virus to the human host. Particularly, due to the availability of sequences taken from isolates since the beginning of the...
In silico predictive model to determine vector-mediated transport properties for the blood-brain barrier choline transporter [0.03%]
用于确定血脑屏障胆碱转运蛋白载体介导的转运性质的计算机预测模型
Sergey Shityakov,Carola Förster
Sergey Shityakov
The blood-brain barrier choline transporter (BBB-ChT) may have utility as a drug delivery vector to the central nervous system (CNS). We therefore initiated molecular docking studies with the AutoDock and AutoDock Vina (ADVina) algorithms t...
Three-dimensional quantitative structure-activity relationship and docking studies in a series of anthocyanin derivatives as cytochrome P450 3A4 inhibitors [0.03%]
一类花色苷衍生物作为细胞色素P450 3A4抑制剂的三维定量构效关系和对接研究
Sergey Shityakov,István Puskás,Norbert Roewer et al.
Sergey Shityakov et al.
The cytochrome P450 (CYP)3A4 enzyme affects the metabolism of most drug-like substances, and its inhibition may influence drug safety. Modulation of CYP3A4 by flavonoids, such as anthocyanins, has been shown to inhibit the mutagenic activit...