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.
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.