About me
Welcome to my academic page! I hold a Ph.D. in Cheminformatics and Computational Chemistry from the Laboratory of Innovative Technologies at the National School of Applied Sciences, Abdelmalek Essaadi University, Tetouan, Morocco. My research leverages computational methodologies to accelerate drug discovery, with a particular focus on natural products as lead candidates for treating neurodegenerative and infectious diseases.
My work centers on the early stages of drug discovery, where I contribute to identifying, validating, and selecting promising therapeutic targets. A key area of my interest is the development of multi-target-directed drugs, which aim to tackle complex disease mechanisms, such as oxidative stress and neuroinflammation, by modulating multiple biological pathways simultaneously.
I employ a wide range of computational techniques to drive innovation in drug discovery:
- Ligand-based virtual screening: similarity search, pharmacophore modeling, QSAR, machine learning, convolutional neural networks.
- Structure-based virtual screening: molecular docking, conformational sampling, binding affinity calculations, protein-ligand interaction analysis.
- Molecular dynamics simulations: RMSD, RMSF, radius of gyration, solvent accessible surface area, hydrogen bond analysis, per-residue energy decomposition, umbrella sampling, free energy perturbations.
By integrating these advanced tools, my goal is to identify, optimize, and validate natural product-derived drug candidates with transformative potential for patient care.
Programming Languages: Python, Bash
Libraries and Frameworks: Pandas, NumPy, RDKit, Scikit-Learn, Matplotlib, Seaborn, Keras, TensorFlow
Molecular Docking Tools: AutoDock Vina, Glide
Molecular Dynamics Simulations: GROMACS, Desmond
Free Energy Calculations: gmx_MMPBSA
DFT Studies: Gaussian09
I am driven by the promise of computational approaches in addressing some of the most pressing challenges in drug discovery. By blending cheminformatics, molecular modeling, and machine learning, I aim to contribute to the development of innovative therapies that improve health outcomes and quality of life.