Computational Approaches in Drug Discovery and Design, 2nd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 January 2026 | Viewed by 1
Special Issue Editor
Interests: protein-ligand interaction; scoring function; force field parameter; gaussian basis set; QSAR; quantum chemical computation; molecular dynamics simulation; molecular docking
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Special Issue Information
Dear Colleagues,
Various computational methods have been applied in medicinal chemistry for drug design and discovery with the aim of continuously enhancing the performance of computer-aided drug design (CADD). Protein–ligand binding analysis, which relies on the three-dimensional structure of the target protein, is associated with structure-based drug design utilizing molecular docking, molecular dynamics simulation, and quantum chemistry. The search for and design of similar molecular structures based on their known ligands comprises another field of research, called ligand-based drug design, which is linked to quantitative structure–activity relationship (QSAR) and pharmacophore modeling. Computations have also been applied to further validate drug molecules for their absorption, distribution, metabolism, excretion, and toxicity (ADMET), as well as their druglikeness and pan-assay interference compounds (PAINS). With the help of available information and extensive databases, machine learning methods can be used at any stage of drug design and development. This Special Issue welcomes submissions of studies on the development of computational methods and algorithms, databases, and informatics, as well as those employing approaches combining multiple computational treatments used in drug design and discovery. Case studies using any new methods or combined approaches are also welcome.
Prof. Dr. Shijun Zhong
Guest Editor
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Keywords
- combined and integrated approaches in CADD
- QM/MM and quantum chemical computations for protein–ligand binding
- scoring function
- binding free energy
- target identification
- molecular docking
- molecular dynamics simulation
- machine learning or deep learning
- data fitting
- database
- pattern recognition
- druglikeness
- drug design or drug discovery
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Related Special Issue
- Computational Approaches in Drug Discovery and Design in Molecules (8 articles)
