Multiple e-Pharmacophore Modeling Combined with High-Throughput Virtual Screening and Docking to Identify Potential Inhibitors of β-Secretase(BACE1)

2013 ◽  
Vol 32 (4) ◽  
pp. 385-398 ◽  
Author(s):  
Ravichand Palakurti ◽  
Dharmarajan Sriram ◽  
Perumal Yogeeswari ◽  
Ramakrishna Vadrevu
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
Pharmacophore Modeling ◽  
Potential Inhibitors ◽  
High Throughput Virtual Screening

Multiple e-Pharmacophore Modeling, 3D-QSAR, and High-Throughput Virtual Screening of Hepatitis C Virus NS5B Polymerase Inhibitors

2014 ◽  
Vol 54 (2) ◽  
pp. 539-552 ◽  
Author(s):  
Patrisha Joseph Therese ◽  
Dinesh Manvar ◽  
Sridevi Kondepudi ◽  
Madhu Babu Battu ◽  
Dharmarajan Sriram ◽  
...  
Keyword(s):  
Hepatitis C Virus ◽  
Hepatitis C ◽  
Virtual Screening ◽  
High Throughput ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Polymerase Inhibitors ◽  
Ns5b Polymerase ◽  
High Throughput Virtual Screening

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

A novel compound active against SARS-CoV-2 targeting Uridylate-specific endoribonuclease (NendoU/NSP15): In silico and in vitro investigations

2021 ◽  
Author(s):  
Sumit Kumar ◽  
Yash Gupta ◽  
Samantha Zak ◽  
Charu Upadhyay ◽  
Neha Sharma ◽  
...  
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
In Silico ◽  
Specific Enzyme ◽  
Cyclic Phosphates ◽  
High Throughput Virtual Screening

NendoU (NSP15) is an Mn(2+)-dependent, uridylate-specific enzyme, which leaves 2'-3'-cyclic phosphates 5' to the cleaved bond. Our in-house library was subjected to high throughput virtual screening (HTVS) to identify compounds...

Accelerating the discovery of energetic melt-castable materials by a high-throughput virtual screening and experimental approach

2021 ◽  
Author(s):  
Siwei Song ◽  
Fang Chen ◽  
Yi Wang ◽  
Kangcai Wang ◽  
Mi Yan ◽  
...  
Keyword(s):  
Machine Learning ◽  
Virtual Screening ◽  
High Throughput ◽  
Experimental Approach ◽  
Chemical Data ◽  
Research Paradigm ◽  
New Materials ◽  
High Throughput Virtual Screening

With the growth of chemical data, computation power and algorithms, machine learning-assisted high-throughput virtual screening (ML-assisted HTVS) is revolutionizing the research paradigm of new materials. Herein, a combined ML-assisted HTVS...

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