CV
Profiles
Experience
Assistant Professor (Computational Chemist)
School of Applied Sciences of Ait Melloul, Ibn Zohr University, Agadir, Morocco
01/2023 - Present
- Developed web applications for chemoinformatics tools using Streamlit & Django
- Explored chemical space of BRAF inhibitors through cheminformatics and AI
- Supervised PhD students working on ADMET predictions using ML and DL-based QSAR models
- Delivered lectures and tutorials to students
- Led junior researcher supervision and feedback
Postdoctoral Researcher (Chemoinformatics)
Structural Bioinformatic & Chemoinformatic Team, ICOA, Orleans, France
01/2021 - 12/2022
- Encoded ACE2/SARS-CoV-2 interactions as fingerprints using RDKit and ODDT
- Developed methods to dock and score protein-protein interaction inhibitors using Tanimoto coefficient and SPLIF-score
- Conducted molecular dynamics simulations of protein-ligand complexes
- Applied Fragment-Based Drug Discovery to generate LIMKs protein kinase inhibitors
Postdoctoral Researcher (Computational Chemist)
CADD Center, SIAT, Shenzhen, China
2019 - 2020
- Automated AI-based drug discovery workflows with KNIME to accelerate R&D
- Generated large chemical libraries and performed scaffold hopping
- Predicted molecular properties and biological activities of small molecules
- Curated chemical databases and performed in silico ADMET/toxicity assessment
Skills
- Structure-based drug design (SBDD): Molecular Docking, Virtual Screening, Molecular Dynamics, Homology Modeling
- Ligand-based drug design (LBDD): Pharmacophore modeling, 2D & 3D QSAR (CoMFA, CoMSIA)
- Chemical database management and retrieval
- Automation of cheminformatics and ML workflows with KNIME
- Machine learning models for drug discovery, risk assessment, toxicology
- Database preparation for virtual screening
- In silico ADMET assessment
- Software: Schrödinger Suite, Gaussian09, MOE, Material Studio, Autodock, Gromacs, KNIME, DataWarrior, RDKit, DeepChem
- Programming: Python (Data Science), Streamlit, Git, Jupyter Notebook, Docker, Django, Singularity
- Operating Systems: Linux, Windows
Education
- Ph.D in Chemistry, UMI University, 2019
Focus: New bioactive organic molecules related to inhibition of protein kinases using 3D-QSAR, Molecular Docking, and ADMET - M.S. in Chemistry, UMI University, 2012–2014
Focus: Molecular Chemistry and Natural Products - B.S. in Chemistry, UMI University, 2009–2012
Focus: Organic Chemistry
Languages
- Arabic: Fluent
- French: Fluent
- English: Fluent
- Spanish: Elementary
Interests
- Running
- Traveling
- Data science
Selected Publications
A.Ghaleb, A.Aouidate, M. Aarjane, H.Anane. (2025). "Supervised Machine learning and Molecular docking modeling to Identify Potential Anti-Parkinson’s Agents." Journal of Molecular Graphics and Modelling. 1(2).
Adnane Aouidate. (2024). "Exploring the chemical space of BRAF Inhibitors: A cheminformatic and Machine learning analysis." Journal of Molecular Liquids. 1(1).
A. Aouidate et al. (2020). "Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation." J Biomol Struct Dyn. 1(3).
Presentations
September 14, 2023
Talk at NyBerMan Bioinformatics, Online Workshop
September 30, 2021
Talk at GGMM and SFCi Congress, Lille University, France, Lille, France
July 03, 2020
Conference proceedings talk at E-conference on Data Science and Epidemiology for Global Health Research against COVID-19, Meknes, Morocco
Teaching
