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Molecular modelling

Accelerating drug discovery with modelling

Molecular modelling plays a pivotal role in accelerating the development of new, effective treatments. At Nuvisan, our in silico drug discovery experts offer a comprehensive suite of molecular modelling services designed to enhance accuracy, efficiency and speed in drug development. We collaborate with you throughout the discovery pipeline, ensuring that each phase is optimised for better outcomes and faster progress.  

Modelling modules

Our team provides expertise across the entire drug discovery pipeline:   

  • Target identification: In silico binding pocket characterization studies druggability by analysing macromolecular surfaces for cavities with the right size and properties. Molecular dynamics (MD) simulations assess pocket stability and identify transient pockets.  
  • Hit identification: We utilise structure-based virtual screening to search million-scale compound libraries for active chemical matter against your target structure, employing molecular docking, 3D pharmacophore, shape-based and machine learning-based methods.  
  • Design–Make–Test–Analyse (DMTA) optimisation: We assist with optimising potency, selectivity and physchem/DMPK properties using advanced tools like molecular docking, MD simulations and free energy calculations.  
  • Target structure prediction: In cases of limited structural data, we use ligand-based methods and prediction tools like AlphaFold and homology modeling.  
Our team uses the latest software and techniques on our high-performance computing infrastructure, helping ensure reliable predictions to accelerate your drug development program.  
 
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