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Virtual screening
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Ebook "Cell-penetrating peptides: Methods and protocols" is divided into three parts, summarizing the most important areas of CPP research and hopefully raising relevant questions for further development. Part I briefly presents the historical background of CPP studies and the classifications of the available CPPs, and then summarizes the approaches for prediction of novel CPPs. An overview of penetration studies is also included due to the importance of this CPP for the whole field.
489p
dongmelo
27-05-2024
6
2
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This modeling is performed on an experimental data set of complexes, where the metal ions of these complexes include transition ion metals and lanthanide ion metals. We use these models to develop a series of new thiosemicarbazone and their complexes; simultaneously, the complexes are worked out the stability constants from the novel models.
9p
dianmotminh02
03-05-2024
4
1
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Part 1 of ebook "Practical chemoinformatics" provides readers with contents including: open-source tools, techniques, and data in chemoinformatics; chemoinformatics approach for the design and screening of focused virtual libraries; machine learning methods in chemoinformatics for drug discovery; docking and pharmacophore modelling for virtual screening;...
285p
tudohanhtau1006
29-03-2024
5
1
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Ebook "Ion channels (Topics in medicinal chemistry, Volume 3)" play a vital role in basic physiological functions such as generation of electrical activity in nerves and muscle, control of cardiac excitability, intracellular signaling, hormone secretion, cell proliferation and many other biological processes. Because of their prevalence and the critical role they play in virtually all tissue types and organs, ion channels are also involved in a number of pathophysiological conditions. The aim of this volume is to review recent advances in the field of ion channel related diseases.
177p
manmanthanhla0201
27-02-2024
7
1
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In this study, we have collected 342 compounds derived from Vietnamese natural products and investigated their binding affinity to hIAPP1–37 peptide using molecular docking technique.
8p
vigojek
02-02-2024
1
0
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Nowadays, metabolic disorders such as dyslipidemia have become serious health problems in the modern world. The study aimed to explore potential plant-derived natural compounds as PPARα agonist agent for drug discovery of dyslipidemia.
12p
vikissinger
21-12-2023
8
1
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AcrAB-TolC tripartite efflux pump, which belongs to the RND superfamily, are the main multi-drug efflux system of Escherichia coli because of the broad resistance on antibiotics. With the discovering of efflux pump inhibitors, the combination between these and antibiotics is one of the most promising therapies.
11p
vidoctorstrange
06-05-2023
5
2
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Combining Lipinski’s rule and docking method were used as a virtual screening tool to find out top hits from the large data base CHEMSPIDER with more than 1,4 million compounds.
8p
viporsche
28-10-2022
4
2
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This study considered each stage as an individual unit consisting of a programmable logic controller (S7300 PLC) and a closed-loop controlled vector drive (G120). Software simulations performed in the TIA Portal for PLC- Drive communication and WINCC RT professional Software to implement SCADA screens by considering Virtual Inputs from the controller.
8p
thebadguys
15-01-2022
13
0
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The system reached equilibrium at around 0.1 µs. The overall 3-dimensional structure was well preserved throughout the simulation. Local residue-based fluctuations were in good agreement with fully atomistic MD simulations. Four distinct snapshots were selected and reverse-mapped to all-atom representations with around 65,000 atoms. Each reverse-mapped system was later subjected to 100 ns of MD simulation for equilibration.
15p
langthannam
29-12-2021
16
0
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The excessive activity of acetylcholinesterase enzyme (AChE) causes different neuronal problems, especially dementia and neuronal cell deaths. Food and Drug Administration (FDA) approved drugs donepezil, rivastigmine, tacrine and galantamine are AChE inhibitors and in the treatment of Alzheimer’s disease (AD) these drugs are currently prescribed. However, these inhibitors have various adverse side effects. Therefore, there is a great need for the novel selective AChE inhibitors with fewer adverse side effects for the effective treatment.
15p
tudichquannguyet
29-11-2021
15
1
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In the second part, recent database of compounds provided worldwide and drug-like parameters which are helpful in supporting for the virtual screening process will be discussed. This information will provide a good platform to estimate the advance of applying these techniques in the new drug-lead identification and optimization.
26p
spiritedaway36
25-11-2021
6
1
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Tổng quan này sẽ trình bày ngắn gọn về những tiến bộ và tình hình ứng dụng của công nghệ hóa - sinh - tin trong nghiên cứu phát triển thuốc qua hai hướng nghiên cứu: Sàng lọc trên nền tảng cấu trúc chất (Structure Based Virtual Screening - SBVS) và nền tảng hợp chất (Ligand Based Virtual Screening - LBVS).
10p
viwendy2711
05-10-2021
27
1
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One of the key elements in the early stages of drug discovery is finding good hits to develop lead compounds. Although HTS has been used as a standardized technology for hit finding, it still bears some challenging drawbacks: expensive and low-quality data. Aiming at the same goal as HTS, virtual screening (VS) has been developed to reduce cost and increase efficiency. Recent studies show that VS can deliver numerous quality hits and a few of them even reach clinical trials.
9p
nguaconbaynhay12
01-06-2021
16
1
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This study focused on benzyl amino chalcone derivatives as they have a benzyl group that can mimic the hydrophobic effect of the long chain carbon of Orlistat, a drug used to treat obesity. Initially, 102 molecular structures were prepared and docked into the protein by using AutoDock Vina version 1.5.6. Fourteen structures having good docking scores were selected to synthesize using a ClaisenSchmidt reaction.
11p
nguyenmyhuyen90
04-03-2021
9
2
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The present study makes use of in silico subtractive approach based on the criteria of essentiality and selectivity to discover potential drug targets in P. fluorescens, followed by in silico virtual screening of drug targets against natural ligands to discover potential drug candidates.
15p
trinhthamhodang1218
26-02-2021
7
1
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NipahVirus (NiV) is a zoonotic Virus which infects several animals and humans worldwide. Currently, there is no specific drug or vaccine to treat or control NiV infections. The present study is aimed to identify novel inhibitors of NiV from Indian medicinal plants. Glycoprotein was taken as target protein. Around 600 phytocompounds were taken from 10 Indian medicinal plants and subjected to Virtual Screening by using Libdock module from Discovery Studio 4.0. From these, the best 20 compounds were screened and evaluated for their Pharmacokinetic properties by using ADMETSAR and pKCSM tools.
14p
trinhthamhodang9
16-12-2020
9
2
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Identifying druggable cavities on a protein surface is a crucial step in structure based drug design. The cavities have to present suitable size and shape, as well as appropriate chemical complementarity with ligands.
15p
vikentucky2711
24-11-2020
11
1
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Fusarium graminearum (FG) is one of the major cereal infecting pathogens causing high economic losses worldwide and resulting in adverse effects on human and animal health. Therefore, the development of new fungicides against FG is an important issue to reduce cereal infection and economic impact.
14p
vioklahoma2711
19-11-2020
4
0
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The identification of target molecules is important for understanding the mechanism of “target deconvolution” in phenotypic screening and “polypharmacology” of drugs. Because conventional methods of identifying targets require time and cost, in-silico target identification has been considered an alternative solution.
12p
viconnecticut2711
29-10-2020
10
2
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