Advanced in In Silico Methods for Rational Drug Design and Predictive Toxicology

Dear Colleagues,

This Special Issue aims to highlight recent breakthroughs and emerging trends in computational approaches that accelerate rational drug design and enhance the predictive accuracy of toxicological assessments. In silico methods have transformed the early stages of drug discovery by offering cost-effective and time-saving alternatives to traditional experimental techniques. From virtual screening, molecular docking, and pharmacophore modeling to machine learning-driven QSAR models and systems biology approaches, these computational techniques are vital for identifying potential drug candidates and anticipating adverse effects early in development.

We welcome the submission of original research articles, reviews, and methodological studies that explore innovative algorithms, integrated pipelines, or hybrid approaches that combine bioinformatics, cheminformatics, and artificial intelligence. The scope of this Special Issue includes, but is not limited to, the following topics:

• Structure-based and ligand-based drug design strategies;
• Molecular docking, dynamics, and free energy calculations;
• Virtual screening and pharmacophore modeling;
• AI and machine learning applications in drug discovery;
• Predictive toxicology and computational ADMET profiling;
• Cheminformatics tools and compound library optimization;
• QSAR modeling and model validation techniques;
• Network pharmacology and systems-level drug–target interaction mapping;
• Omics-integrated approaches for target identification and drug repurposing;
• Biomarker discovery using computational pipelines;
• In silico prediction of off-target effects and drug safety;
• Case studies combining experimental and computational validation;
• Multi-target drug design and polypharmacology modeling;
• Computational design of antimicrobial, antiviral, or anticancer agents;
• Web tools, databases, and software development for predictive toxicology and drug discovery.

This Special Issue welcomes articles that present both theoretical advancements and practical applications across therapeutic areas, aiming to provide a comprehensive overview of how in silico techniques are shaping the future of drug discovery and safety evaluation.

Dr. Gnanendra Shanmugam
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

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