Publications

You can also find my articles on my Google Scholar profile.

Journal Articles

Supervised Machine learning and Molecular docking modeling to Identify Potential Anti-Parkinson’s Agents

Published in Journal of Molecular Graphics and Modelling, 2025

This study used CHEMBL data to build and evaluate machine learning models with different descriptors, identifying the XGBoost model with RDkit features as the best for predicting adenosine A2A receptor inhibitors, supported by molecular docking, to aid in discovering new Anti-Parkinson’s agents.

Recommended citation: 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).
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Exploring the chemical space of BRAF Inhibitors: A cheminformatic and Machine learning analysis

Published in Journal of Molecular Liquids, 2024

This study systematically analyzed and modeled 3,952 BRAF kinase inhibitors using cheminformatics and machine learning to reveal chemical space, scaffold diversity, and structure–activity relationships, identifying key scaffolds and activity cliff molecules to guide the design of more effective BRAF inhibitors against melanoma with acquired resistance.

Recommended citation: Adnane Aouidate. (2024). "Exploring the chemical space of BRAF Inhibitors: A cheminformatic and Machine learning analysis." Journal of Molecular Liquids. 1(1).
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Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamic and ADMET evaluation

Published in Journal of Biomolecular Structure & Dynamics, 2020

Using computational screening and molecular dynamics, we identified three promising compounds targeting SARS-CoV-2’s main protease and polymerase as potential dual inhibitors to combat COVID-19.

Recommended citation: 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).
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