Computational Biology @ UC




BSIM2’s mission is to boost the discovery and optimisation of new drug candidates, led by efficient computational methodologies and workflows. Our focus is on neurodegenerative amyloid diseases.

site: http://www.bsimsquare.com

Core Competences

  • Virtual Screening (molecular similarity searches, pharmacophore modeling and searching, high-throughput docking and scoring)

  • Biomolecular Simulations (Monte Carlo and Molecular Dynamics simulations, Free Energy Perturbations and Alchemical Free Energy Calculations, Molecular Docking)

  • Homology Modeling (protein structure prediction)

  • 3D-Quantitative Structure-Activity Relationships (3D-QSAR)

  • Molecular property predictions and quantitative structure-property relationships (QSPR)

  • Computational toxicology using knowledge-based/expert systems

Research and Commercial Interests

  • Discovery and optimization of new drug candidates.

  • Joint-venture agreements with industry and academia for conducting drug discovery programs.

  • Integration of International/European consortia for Horizon 2020 projects.

  • In-licensing and out-licensing of intellectual property rights.