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: closed (30 August 2025) | Viewed by 846
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
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
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
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
