Molecular Docking Method and Application
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 20 July 2026 | Viewed by 5
Special Issue Editor
Special Issue Information
Dear Colleagues,
Molecular docking has become an integral part of drug discovery. Traditional drug candidates can be rapidly evaluated using molecular docking to obtain docking scores and gain insights into molecular interactions. Molecular docking is also used in biochemistry classrooms as an effective tool for teaching biochemistry. With the availability of large compound databases and crystal structures of biological drug targets, ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS), together with molecular docking approaches, are widely employed to find identify potential drug leads or hits. Fast and reliable docking algorithms continue to be developed to meet the growing demands of both industrial and academic communities. The contribution of ligand conformations or poses can be estimated using pose scores, and target flexibility can also be considered through various approaches, among which molecular dynamics simulations are commonly used. Recently, machine learning (ML) has gained momentum as a complementary approach for predicting potential drug structures.
This Special Issue, “Molecular Docking Method and Application”, covers all aspects of molecular docking advancements.
Dr. Yigui Wang
Guest Editor
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Keywords
- drug discovery
- docking scores
- docking poses
- traditional methods of drug discovery
- ligand-based virtual screening (LBVS)
- structure-based virtual screening (SBVS)
- machine learning (ML)
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