Role of Computer Aided Drug Design in Drug Development, Second Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 30 November 2025 | Viewed by 187
Special Issue Editor
Special Issue Information
Dear Colleagues,
Continual advances in computational powers and modeling techniques have transformed computer-aided approaches into an important part of the current drug development process. These approaches, including both structural-based molecular modeling and data-driven methods, are involved in almost every stage of drug design. The expansion of computational power has allowed more complex applications of virtual screening and molecular dynamics simulations. Currently, statistical- and artificial intelligence-based data-driven methods use massive biological data to predict drug targets, ligand–receptor interactions, and the pharmaceutical properties of leading compounds. The application of artificial intelligence on the drug design process is included in approaches such as network pharmacology, the quantitative structure property relationship of absorption, distribution, metabolism, elimination, and toxicity (ADMET), and physiologically based pharmacokinetics (PBPKs). Furthermore, advances in computational techniques have also found applications in drug synthetic routes design and drug carrier modeling. In this regard, this Special Issue, “Role of Computer Aided Drug Design in Drug Development” (Second Edition), aims to publish current state-of-the-art, computer-aided drug development papers ranging from methods development to their applications. The papers may be focused on the following topics:
- Advances in ligand-based and structure-based drug design molecular modeling techniques;
- Virtual screening of drug targets and effective drug binding site detection strategies;
- Advances in molecular dynamics simulations applied to drug design;
- Hybrid quantum mechanics/molecular mechanics approaches applied to drug biotransformation simulation;
- Mechanism of ligand–receptor interactions and advances in binding affinity prediction approaches;
- Machine learning and artificial intelligence in ADMET properties prediction and PBPK modeling;
- Drug synthetic routes design and optimization based on machine learning and artificial intelligence;
- Advances in the interface aspects of drug design with pharmaceutics, including the modeling of drug carriers and crystal structures.
Dr. Murilo Lamim Bello
Guest Editor
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Keywords
- computer-aided drug design
- molecular modeling and simulations
- machine learning and artificial intelligence
- drug synthesis pathway design
- drug carriers design
- drug crystal structures modeling
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Related Special Issue
- Role of Computer Aided Drug Design in Drug Development in Molecules (10 articles)
