Latest Advances in Computational Drug Discovery
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 30 August 2025 | Viewed by 248
Special Issue Editor
Special Issue Information
Dear Colleagues,
Molecular docking is a computational method used to predict how a small molecule (ligand) interacts with a biological target (protein/enzyme). It plays a crucial role in drug discovery by identifying potential drug candidates and optimizing their binding properties. In silico ADME and toxicity (ADME-Tox) prediction helps pharmaceutical companies choose drug candidates wisely before starting expensive clinical trials. Finding molecular targets is essential for developing disease-specific therapies. Over the last two decades, molecular docking has significantly accelerated drug development, reducing costs and testing time in the pharmaceutical industry. It has been widely used to discover new drugs for cancer, infectious diseases, diabetes, Alzheimer’s disease, rare diseases, neurological disorders, anti-fungal treatments, antimicrobial treatments, and other areas.
In this Special Issue, we will highlight design, synthesis, and molecular docking, the computational study of, all types of heterocyclic compounds, natural products, bioactive compounds, nanomaterial, lipids, fats, carbohydrates, proteins metal complexes, methodological reviews, novel molecular docking approaches, and new performance benchmarks to guide future methodological development. Innovative applications of current docking methods, docking tools, QSAR modelling, molecular dynamics, DFT, AI-driven molecular docking, pharmacokinetic and pharmacodynamic models, etc., are also of interest.
Dr. Sunil Gaikwad
Guest Editor
Manuscript Submission Information
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Keywords
- design
- synthesis
- molecular docking
- methodological reviews
- novel docking approaches
- ADME
- toxicity
- AI-driven molecular docking
- molecular dynamics
- bioisosteric replacement in drug design
- rational drug design and synthesis
- computational tools and algorithms
- lead optimization and structure-based drug design
- virtual screening of drug candidates
- QSAR modelling
- DFT
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