Our Projects

Covid19 | DRILS

Projects

Covid-19

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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Scientific Publications


  • 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