• 🔭 I'm currently working on virtual screening, protein structure prediction (AlphaFold2/3), and molecular dynamics simulations at the SONAS Lab, University of Angers

• 🌱 I'm currently learning Julia and expanding my skills in deep learning for drug discovery

• 👯 I'm looking to collaborate on projects involving protein–ligand docking, QSAR/QSPR and SAR study, and peptide inhibitor design

• 🤝 I'm looking for help with high-performance computing optimization for large-scale CADD workflows

• 💬 Ask me about molecular modeling, AlphaFold2, pharmacophore modeling, or building bioinformatics pipelines in Python

• 📫 How to reach me: abdelmoujoud.faris@usmba.ac.ma & abdelmoujoud.faris@univ-angers.fr

Holder of a PhD in Physical Chemistry specializing in molecular modeling (defended in April 2025), I am currently a bioinformatics and cheminformatics engineer at the University of Angers.

• Molecular Docking: AutoDock (Vina, Smina, Gnina), GOLD, MOE, Schrödinger
• Molecular Dynamics: GROMACS, Desmond, Amber
• Free Energy Calculations: MM/PBSA, MM/GBSA
• Pharmacophore Modeling: Structure-based and ligand-based approaches
• Protein Structure Prediction: AlphaFold2/3 integration and analysis

• QSAR/QSPR Modeling: Regression and classification models
• SAR Studies: Structure-activity relationship analysis
• Deep Learning: PyTorch, TensorFlow for drug discovery applications
• Cheminformatics: RDKit, molecular fingerprints, descriptor calculation

• Chemical Databases: Coconut, Atlas, Lotus
• Data Curation: Filtering, standardization, and preprocessing
• Pipeline Development: Python, Jupyter, Google Colab
• HPC Integration: Slurm, PBS, parallel computing

• DFT Calculations: Gaussian, ORCA
• QM/MM Methods: Hybrid quantum/classical approaches
• Thermodynamics: Binding affinity prediction
• Conformational Analysis: Energy landscape exploration

Peptide Inhibitor Design for JAK3

• Utilized AlphaFold2/3 for protein structure prediction
• Conducted extensive MD simulations for conformational sampling
• Developed pharmacophore models for virtual screening
• Performed MM/PBSA calculations for binding affinity prediction

Natural Antifungal Inhibitor Discovery

• Pharmacophore screening of curated natural product databases
• Multi-step virtual screening pipeline implementation
• Molecular dynamics validation of hit compounds
• QSAR model development for activity prediction

• High-throughput virtual screening workflows
• Automated analysis scripts for MD simulations
• Machine learning models for ADMET prediction
• Database integration tools for chemical space exploration

Passionate about computational chemistry and cheminformatics, I actively explore applications of machine learning and AI in drug discovery. My current interests include:

• 🔬 Advanced Molecular Modeling: Integration of quantum mechanics with classical approaches
• 🤖 AI-Driven Drug Discovery: Deep learning applications in CADD workflows
• 🧬 Protein Structure Prediction: Leveraging AlphaFold3 and other cutting-edge tools
• 🌐 Open Science: Contributing to open-source cheminformatics tools and databases
• 📊 Big Data in Chemistry: Handling and analyzing large-scale chemical datasets

• 🎓 PhD in Physical Chemistry with specialization in molecular modeling
• 🔬 Research Engineer at SONAS Lab, University of Angers
• 📚 Active Contributor to cheminformatics and bioinformatics communities
• 🎥 Educational Content Creator on YouTube (@ChemBioInfo)
• 📝 Scientific Publications in peer-reviewed journals

Coming soon - showcasing key projects in molecular modeling, cheminformatics, and drug discovery

📍 Currently seeking opportunities as a research engineer in cheminformatics at the SONAS lab, University of Angers

💬 Feel free to reach out for collaborations, discussions, or just to say hi!

⭐ If you find my work interesting, please consider giving a star to my repositories!