Meet Our Team

Actuate Lab From Modelling to Materials
Dr. Shubham Vishnoi

Dr. Shubham Vishnoi

Postdoctoral Researcher

Dr Shubham Vishnoi is a Postdoctoral Researcher at the University of Limerick, specialising in computational drug design and molecular modelling. He holds a PhD in computational biophysics from UL where his research focused on the structure-based design of peptide therapeutics and the modelling of membrane proteins, including GPCRs. His work combines molecular dynamics simulations, quantum mechanical methods and machine learning to investigate drug, target interactions, protein crystallography and bioassay data analysis.

Dr Vishnoi contributed to the development of tools and databases such as CrystalDFT and MOFPrime aimed at predicting crystal properties from fisrst principles, and the Physicochemical n-Grams Tool which enables the encoding of sequence-based protein descriptors. He also worked with the innovation team at APC Ltd., Dublin, during his SSPC co-op PhD placement, where he contributed to the development of data visualisation and machine learning tools to enhance insights into drug and material properties. His interdisciplinary expertise bridges pharmaceutical sciences, structural bioinformatics and digital health.

He actively collaborates with academic and industry partners and is passionate about translational research that accelerates the discovery and development of next-generation biopharmaceuticals.

Research Publications:

  1. Outside Front Cover: High-Throughput Computational Screening of Small Molecular Crystals for Sustainable Piezoelectric Materials (Angew. Chem. Int. Ed. 18/2025)Angewandte Chemie International Edition, Vol. 64, No. 18, pp. e202507410, 2025
  2. High-Throughput Computational Screening of Small Molecular Crystals for Sustainable Piezoelectric MaterialsAngewandte Chemie International Edition, pp. e202501232, 2025
  3. Discovering chemical structure: general discussionFaraday Discussions, Vol. 256, pp. 177-220, 2025
  4. Discovering trends in big data: general discussionFaraday Discussions, Vol. 256, pp. 520-550, 2025
  5. Discovering structure–property correlations: general discussionFaraday Discussions, Vol. 256, pp. 373-412, 2025
  6. CrystalDFT: Sustainable Crystal Piezoelectrics Screening20th International Conference on Density Functional Theory and Its Applications (DFT2024), 2024
  7. Sequence-based knowledge driven structural design of peptide drugs as co-agonists of GLP-1/GCG receptorsBiophysical Journal, Vol. 122, No. 3, pp. 197a-198a, 2023
  8. Triagonist Peptide Designed to Activate Incretin/Glucagon System30th Annual GP2A Medicinal Chemistry Conference; Published in Pharmaceuticals 2023 (Early Career Researcher Presentations), Vol. 16, No. 3, pp. 10, 2023
  9. Computational peptide design cotargeting glucagon and glucagon-like peptide-1 receptorsJournal of Chemical Information and Modeling, Vol. 63, No. 15, pp. 4934-4947, 2023
  10. Rational design of therapeutic peptides using physics-based molecular dynamics simulationsUniversity of Limerick. Poster: doi.org/10.34961/researchrepository-ul.24191565.v1, No. 24191565/1, 2023
  11. Predictive modelling of peptide-based therapeutics: a way to accelerate biopharmaceutical design and formulation development2023
  12. Artificial intelligence and machine learning for protein toxicity prediction using proteomics dataChemical Biology & Drug Design, Vol. 96, No. 3, pp. 902-920, 2020
  13. Physicochemical n‐Grams Tool: A tool for protein physicochemical descriptor generationChemical Biology & Drug Design, Vol. 95, No. 1, pp. 79-86, 2020
  14. Installer of Physicochemical n-Grams Tool & benchmark dataset used for the development CDKI Prediction Modelshttps://figshare.com/articles/Physicochemical_n-Grams_Tool_A_tool_for_protein_physicochemical_descriptor_generation/8084960/2, No. DOI: 10.6084/m9.figshare.8084960.v2, 2019
  15. Reviewed datasets of toxicoproteomic data in FASTA file format including ion channel impairing toxins and dermonecrotic toxinshttps://doi.org/10.6084/m9.figshare.11039708.v2, No. figshare, 2019