Dear Colleagues,

Modern molecular modeling and artificial intelligence (AI) are transforming drug discovery for neurodegenerative diseases such as Alzheimer’s, Parkinson’s, Huntington’s, and Depression. It highlights the major pharmacological targets involved in these disorders, including misfolded proteins (β-amyloid, tau, α-synuclein), oxidative stress pathways, neuro-inflammatory mediators, and neurotransmitter imbalances.

This special issue emphasizes how computational tools, such as molecular docking, molecular dynamics simulations, QSAR models, and AI-driven prediction algorithms, enable the rapid identification and optimization of therapeutic compounds. These technologies improve our understanding of protein-ligand interactions, predict drug efficacy and toxicity, and reduce the time and cost of preclinical research. AI contributes to advancements in biomarker detection, target validation, virtual screening, and repurposing of existing drugs. Machine-learning models facilitate the analysis of complex biological datasets, thereby revealing novel therapeutic strategies and multi-target drug designs.

Areas/ Themes for Manuscript Submission

• AI-Driven Identification of Novel Pharmacological Targets
• Structure-Based Drug Design for Neurodegenerative Disorders
• Artificial Intelligence in Drug Repurposing for Neurodegeneration
• Predictive Modeling of Drug Toxicity and Safety in CNS Therapy
• AI in Neuroinflammation and Oxidative Stress Research
• Integrating AI, Molecular Modeling, and Clinical Neuroscience

Prof. Dr. Neelam Malik
Guest Editor