Zeynab Fakhar

I am a research scientist with a Ph.D. degree in pharmaceutical chemistry and more than 6 years of experiences in the field of computational chemsitry and computer-aided drug discovery.

My research expertise is mainly divided into two categories: first, applying a range of computational modelling approaches such as molecular dynamics simulations of enzymes/receptors/Nucleic Acids, binding free energies analysis, CHARMM GUI membrane builder, Conformational analysis through PCA and DCCM, development of missing Amber force field parameters for metalloenzymes/organometallic compounds. The second part of my expertise includes computer-aided drug design such as structure/ligand-based drug design, docking, virtual screening, pharmacophore modelling, QSAR analysis, ADMET, and quantum mechanics calculations (QM). I am quite experienced in Linux high-performance computing for parallel calculations using biomolecular simulation packages such as Schrödinger suite, Amber package, and Gaussian and all the calculations in my published papers were run by me through Cape Town High Performance Computing system based in South Africa. I am quite familiar with the Python programming language, Machine learning (ML) libraries such as NumPy, Pandas, Scikit-Learn, and the application of Anaconda and Jupyter in ML-based calculations and the project of my recent postdoctoral fellowship was focused on Application of Machine Learning techniques in Quantitative structure-activity relationship of novel inhibitors targeting class A of human GPCRs family.   

Postdoctoral research fellow: 2021–2022.
Laboratory of Bioinformatics and Drug Design
Department of Bioinformatics
Institute of Biochemistry and Biophysics (IBB)
University of Tehran, Tehran, Iran

Postdoctoral research fellow: 2018–2020.   
Bioinorganic Research Institute  
Faculty of Chemistry  
University of the Witwatersrand, Johannesburg, South Africa 

Ph.D. Pharmaceutical Chemistry, 2014–2017 
Department of Pharmaceutical Sciences  
School of Health Sciences 
University of Kwazulu-Natal, Durban, South Africa