Article

Density Functional Theory in Computer-Aided Drug Design: A Systematic Review of Applications, Methodological Trends, and Integration with Molecular Modeling Workflows

2026-03-20

Abstract excerpt

<title>Abstract</title> <p>Density Functional Theory (DFT) is becoming an increasingly valuable tool in computer-aided molecular design because it provides quantum-level insight that can strengthen practical drug discovery workflows. Beyond its traditional role in electronic structure analysis, DFT is now widely used to support reactivity assessment, binding interpretation, and molecular descriptor generation wit...

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Literature Corpus work: be16abc4-a064-5365-98ed-fc749a4c2cfb
DOI: 10.21203/rs.3.rs-9151448/v1

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