Innovative Strategies and Applications for Drug Discovery
A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Molecular Medicine".
Deadline for manuscript submissions: 31 August 2025 | Viewed by 2493
Special Issue Editor
Special Issue Information
Dear Colleagues,
The rapid advancement of computational methods has significantly transformed the landscape of drug discovery and development. Traditional processes, often time-consuming and resource-intensive, are now being complemented and, in some cases, replaced by innovative computational strategies. Techniques such as molecular docking, pharmacophore modeling, and molecular dynamics simulations are increasingly integrated with machine learning algorithms to enhance prediction accuracy and expedite the discovery of novel therapeutic agents. This Special Issue is dedicated to exploring the intersection of computational methodologies and molecular research, emphasizing how these advancements are applied to molecular modeling, prediction, and design.
We invite researchers to contribute their original research articles, reviews, and case studies that showcase the integration of computational techniques with molecular research. Contributions should focus on how these methodologies enhance our understanding of molecular interactions and accelerate the discovery of new therapeutic agents. Specific areas of interest include the following topics:
- Advanced Computational Techniques in Molecular Research:
- Development and application of novel algorithms for molecular modeling and virtual screening;
- Machine learning approaches for predicting molecular properties, protein–ligand interactions, and drug design;
- Generative models for optimizing and designing drug-like molecules.
- Integrated Computational Platforms:
- Platforms that integrate computational methods with molecular research to streamline discovery workflows;
- Tools that combine molecular data with machine learning for target identification and validation.
- Case Studies in Molecular Drug Discovery:
- Case studies demonstrating the application of computational and machine learning methods in real-world drug discovery projects;
- Examples where these methods have led to the identification of promising drug candidates or provided insights into drug resistance mechanisms.
- Benchmarking Datasets and Validation:
- Creation and utilization of datasets for training and validating computational models in molecular research;
- Comparative studies evaluating different computational and machine learning approaches in molecular contexts.
- Predictive Modeling for Molecular Properties:
- Computational methods for predicting key molecular properties, including absorption, distribution, metabolism, excretion, and toxicity (ADMET);
- Machine learning models that improve the safety profile of drug candidates.
We hope that this Special Issue will serve as a valuable platform for researchers to share their cutting-edge work and foster collaborations that push the boundaries of what is possible in drug discovery. We look forward to receiving your valuable contributions to this Special Issue.
Dr. Wanjoo Chun
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. Current Issues in Molecular Biology is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2200 CHF (Swiss Francs). 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
- drug discovery
- computational strategies
- molecular docking
- pharmacophore modeling
- molecular dynamics simulations
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.
- e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.
Further information on MDPI's Special Issue policies can be found here.
