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Wely B. Floriano, PhD.


SHARCNET Molecular Simulations Research Chair, Lakehead University/Thunder Bay Regional Research Institute/Biorefining Research Initiative

Scientist, Thunder Bay Regional Research Institute 

Email: tbh%23net|florianw



  • Bachelor's degree, Chemistry (1998), Universidade Federal do Rio de Janeiro, Brazil
  • Master's degree, Physical Chemistry (1992), Universidade Federal do Rio de Janeiro, Brazil
  • PhD., Physical Chemistry/Computational (1998), Universidade Federal do Rio de Janeiro, Brazil

Appointments and Affiliations:

  • Associate Professor, Department of Chemistry, Lakehead University, Thunder Bay, Ontario, Canada
  • Molecular Simulations Research Chair, SHARCNET, Lakehead University, Thunder Bay Regional Research Institute (TBRRI), Biorefining Research Initiative, 2009 - Present
  • Assistant Professor, Biological Sciences, California State Polytechnic University Pomona, 2005-2009
  • Senior Scientist, MSC, California Institute of Technology, United States, 2002-2004
  • Associate Scientist, MSC, California Institute of Technology, United States, 1999-2002
  • Assistant Professor, Department of Physics, Federal University of Espirito Santo (UFES), Brazil, 1993-1998

Research Areas of Focus:

Dr. Floriano's research falls within the field of Computational Biology and Bioinformatics. Her work involves the development and the application of computational tools for the discovery of medicinal drugs, modulators of biological activity, recognition agents and biomedical probes targeting pathogenic/oncogenic, and allergenic proteins. Dr. Floriano has extensive experience in computational modeling and has published numerous papers on the structure and function of G protein-coupled receptors (GPCRs).


Dr. Floriano is a pioneer in the application of Computer-assisted Molecular Design techniques traditionally used in drug discovery to taste and smell, including the first structural model of a bitter taste receptor. She is very active in the development of structure-based computational techniques to accurately predict binding modes and binding affinities for protein-ligand complexes (HierDock, HierVLS), and to identify active sites in proteins (ScanBindSite). A computer application integrating these various computational protocol (Orunmila) was recently developed in her research group, along with a web-based data analysis system called Eshu. In Orunmila, ScanBindSite and HierVLS are used together to identify high affinity and high selectivity chemical compounds that bind to both the biologically active and also to alternative binding sites in the three-dimensional structures of proteins. This is a new concept in computer-assisted molecular design, and its application led to the identification of detection agents for the botulinum toxin.


In her Probe Discovery Platform (PDP), a large (> 100,000) database of chemical compounds is computationally screened against a target protein. Hit compounds are selected based on calculated binding affinity, anchoring to conserved or variable amino acids, and potential affinity for non-target proteins. Selected hits are tested experimentally to confirm binding to target protein. Depending on the database being screened and the particular target, experimentally confirmed hits are further developed into detection agents, probes for medical imaging, medicinal drugs, or regulators of biological activity (e.g., enzymatic activity enhancers, taste blockers, taste enhancers). This PDP is currently being applied against the therapeutic botulinum toxin, and the oncogenic protein E6 from human papillomavirus variant 16 (HPV16 E6). The botulinum toxin project is expected to generate probes for biodistribution studies and guided application. The HPV16 E6 project is expected to generate optical imaging probes for non-invasive low cost risk assessment, and image-guided preventive treatment of cervical cancer.


As part of the Biorefining Initiative, Dr. Floriano will be developing a database of biorefining-related chemical compounds. These are compounds that can be directly extracted from biomass, are by-products of biorefining processes, or are chemical derivatives of extractives and by-products. The idea is to focus on biomass and biorefining processes as source of new special-use chemicals by discovering novel applications for them through the PDP. This will contribute to the economical viability of lignocellulosic biorefineries, which is strategic to the growth and sustainable development of Northern Ontario.



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