At Prescience In silico we have a technology prototype to zero down to a particular
set of molecules (NCE) that could be active against SARS-COV2. So, even we were busy
with the development and automation of the platform, we decided to use our
technology for finding NCEs and drugs for repurposing for COVID-19.
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Our Projects
Covid19 | DRILS
Projects
Scientific Publications
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Sanjay Kottekad, Sudip Roy & Usharani Dandamudi,
"A computational study to probe the binding aspects of potent polyphenolic inhibitors of pancreatic lipase"
Journal of Biomolecular Structure and Dynamics , 2023 -
Namsani S, Praminik D, Khan MA, Roy S and Singh JK,
"Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2"
Journal of Biomolecular Structure and Dynamics 40,7002-7017 , 2022 -
Bhendle M, Srivastava A and Singh JK,
"Insights into the thermodynamics and morphology of different phases of pluronic L64 from molecular simulations using derived coarse-grained model,"
The Journal of Physical Chemistry B 126 , 2022 -
Amit Kumawat, Sadanandam Namsani, Debabrata Pramanik, Sudip Roy & Jayant K Singh,
"Integrated docking and enhanced sampling based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors"
Journal of Biomolecular Structure and Dynamics 1--12 , 2021 -
Prosun Halder & Jayant K Singh,
"High-Throughput Screening of Metal–Organic Frameworks for Ethane–Ethylene Separation Using the Machine Learning Technique"
Energy & Fuels 34, 11, 14591–14597 , 2020 -
Sadanandam Namsania, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy & Jayant K Singh,
"Potential drug candidates for SARS-CoV-2 using computational screening and enhanced sampling methods"
ChemRxiv , 2020