High-throughput statistical screening of antiinfective peptides from natural antibacterial protein repertoire: Chemometric prediction, molecular modeling, and susceptibility analysis

2018 ◽  
Vol 32 (7) ◽  
pp. e3026 ◽  
Author(s):  
Guangmei Sun ◽  
Liyun Leng ◽  
Xiaocui Wang
Keyword(s):  
Molecular Modeling ◽  
High Throughput ◽  
Antibacterial Protein ◽  
Susceptibility Analysis ◽  
Statistical Screening

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Vol 123 (23) ◽  
pp. 14610-14618 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
Molecular Modeling ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
High Refractive Index

scholarly journals HIV-1 entry inhibition by small-molecule CCR5 antagonists: A combined molecular modeling and mutant study using a high-throughput assay

Virology ◽  
2011 ◽  
Vol 413 (2) ◽  
pp. 231-243 ◽  
Author(s):  
Jean Labrecque ◽  
Markus Metz ◽  
Gloria Lau ◽  
Marilyn C. Darkes ◽  
Rebecca S.Y. Wong ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Small Molecule ◽  
High Throughput ◽  
Ccr5 Antagonists ◽  
High Throughput Assay ◽  
Hiv 1 ◽  
Entry Inhibition

scholarly journals Identification of Novel IGF1R Kinase Inhibitors by Molecular Modeling and High-Throughput Screening

Acta Naturae ◽  
2013 ◽  
Vol 5 (2) ◽  
pp. 90-99 ◽  
Author(s):  
R. Moriev ◽  
O. Vasylchenko ◽  
M. Platonov ◽  
O. Grygorenko ◽  
K. Volkova ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
High Throughput ◽  
High Throughput Screening ◽  
Kinase Inhibitors ◽  
Pharmacophore Model ◽  
Drug Candidates ◽  
Compound Libraries ◽  
Inhibitory Compounds ◽  
Igf1 Receptor ◽  
Molecular Modeling And Docking

The aim of this study was to identify small molecule compounds that inhibit the kinase activity of the IGF1 receptor and represent novel chemical scaffolds, which can be potentially exploited to develop drug candidates that are superior to the existing experimental anti-IGF1R therapeuticals. To this end, targeted compound libraries were produced by virtual screening using molecular modeling and docking strategies, as well as the ligand-based pharmacophore model. High-throughput screening of the resulting compound sets in a biochemical kinase inhibition assay allowed us to identify several novel chemotypes that represent attractive starting points for the development of advanced IGF1R inhibitory compounds.

scholarly journals The impact of accelerator processors for high-throughput molecular modeling and simulation

2008 ◽  
Vol 13 (23-24) ◽  
pp. 1052-1058 ◽  
Author(s):  
G. Giupponi ◽  
M.J. Harvey ◽  
G. De Fabritiis
Keyword(s):  
Molecular Modeling ◽  
Modeling And Simulation ◽  
High Throughput ◽  
The Impact

scholarly journals Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling

PLoS ONE ◽  
2011 ◽  
Vol 6 (11) ◽  
pp. e26039 ◽  
Author(s):  
Lotta Berg ◽  
C. David Andersson ◽  
Elisabet Artursson ◽  
Andreas Hörnberg ◽  
Anna-Karin Tunemalm ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
High Throughput ◽  
Structure Determination ◽  
High Throughput Screening

154: Integration of TPSA and High-Throughput Mass Spectrometry Data Improves Prostate Cancer Prediction

2007 ◽  
Vol 177 (4S) ◽  
pp. 52-53
Author(s):  
Stefano Ongarello ◽  
Eberhard Steiner ◽  
Regina Achleitner ◽  
Isabel Feuerstein ◽  
Birgit Stenzel ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Mass Spectrometry ◽  
High Throughput ◽  
Mass Spectrometry Data ◽  
Cancer Prediction
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