About me
With a PhD in Cheminformatics and Computational Chemistry at the Laboratory of Innovative Technologies, National School of Applied Sciences, Abdelmalek Essaadi University, Tetouan, Morocco. My current research focuses on employing computational approaches to accelerate the drug discovery of natural products as lead candidates for the treatment of neurodegenerative diseases and infectious diseases.
I focus on the early stages of drug discovery, including identifying, validating, and selecting promising therapeutic targets. My primary interest lies in multi-target-directed drugs, designed to simultaneously address multiple targets implicated in specific disease pathways, such as oxidative stress and neuroinflammation.
My expertise encompasses a broad range of computational techniques:
- 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 leveraging these computational tools, I aim to uncover and optimize natural product-derived drug candidates with the potential to improve the lives of patients.
Programming language: Python, Bash
Libraries: Pandas, Numpy, RDkit, Scikit-Learn, Matplotlib, Seaborn, Keras, Tensorflow
Molecular docking: AutoDock Vina, Glide
Molecular dynamics simulations: Gromacs, Desmond
Free energy calculations: g_mmpbsa
DFT studies: Gaussian09