Computational Approaches in Drug Discovery and Design: From Molecular Modeling to Translational Applications

Dear Colleagues,

This Special Issue aims to highlight recent advances in computational methods that are transforming modern drug discovery and development. Emphasis will be placed on the integration of molecular modeling, AI-driven drug design, molecular dynamics simulations, quantum chemical approaches, structure-based and ligand-based drug design, as well as multi-scale modeling in predicting pharmacokinetics, toxicity, and efficacy.

Topics of interest include but are not limited to the following: in silico screening and optimisation of drug candidates; molecular docking and molecular dynamics simulations in target interaction studies; AI and machine learning in drug repurposing and de novo drug design; computational toxicology and safety prediction; pharmacophore modeling and virtual screening workflows; integration of omics data with modeling tools for personalised therapeutics; modeling of nanodrug behaviour and interactions at the cellular level; predictive models for ADME/T properties; and drug–drug interactions.

This Issue will serve as a platform for interdisciplinary research, bridging computational science, chemistry, pharmacology, and systems biology, with the goal of accelerating and improving the drug development pipeline.

Dr. Przemysław Czeleń
Guest Editor

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