About me
I hold a PhD in Computational Drug Discovery from the Laboratory of Innovative Technologies at the National School of Applied Sciences, Abdelmalek Essaadi University, Tetouan, Morocco. My research focused on designing scalable pipelines to screen large chemical libraries of natural products, targeting neurodegenerative and infectious diseases.
I integrate data-driven techniques with physics-based methods—combining machine learning, molecular docking, and molecular dynamics—to accelerate early-stage drug discovery. My work spans target identification and validation to hit discovery and optimization, with an emphasis on multi-target drug design for tackling complex biological processes such as oxidative stress, neuroinflammation, and antimicrobial resistance.
I employ a wide range of computational techniques to drive innovation in drug discovery:
- Ligand-based methods: compound similarity, chemical clustering, pharmacophore modelling, bioisosteric substitutions, fragment-based drug design, feature engineering, machine learning, convolutional neural networks for QSAR modelling.
- Structure-based methods: molecular docking, conformational sampling, free energy calculations, protein-ligand interaction analysis.
- Molecular dynamics simulations: root-mean square deviation, root-mean square fluctuations, radius of gyration, solvent accessible surface area, hydrogen bond analysis, per-residue energy decomposition, umbrella sampling, free energy perturbations.
- Dimensionality reduction: principal component analysis (PCA), uniform manifold approximation and projection (UMAP), t-distributed stochastic neighbor embedding (tSNE).
Technical Skills & Tools
- Programming languages: Python, Bash
- Libraries and Frameworks: Pandas, NumPy, RDKit, Scikit-Learn, Matplotlib, Seaborn, Keras, TensorFlow
- Molecular docking: AutoDock4, Vina, Smina
- Molecular dynamics simulations: GROMACS, Desmond
- Free energy calculations: gmx_MMPBSA
- Quantum chemistry: ORCA
- Workflow automation and reproducibility: Jupyter, Colab, Knime
I am driven by the promise of computational approaches in addressing some of the most pressing challenges in drug discovery. By blending cheminformatics, molecular modelling, and machine learning, I aim to contribute to the development of innovative therapies that improve health outcomes and quality of life.