Accelerating Therapeutic Innovation: Advances in Computer-Aided Drug Discovery
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: 25 September 2025 | Viewed by 495
Special Issue Editors
Interests: drug design; artificial intelligence; QSAR; molecular dynamics; molecular docking simulations
Interests: drug discovery; medicinal chemistry; molecular modeling; polypharmacology; artificial intelligence; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue on Computer-Aided Drug Discovery and Design (CADD) aims to present the latest advances and applications of computational methods in modern drug discovery, considering the continuous improvement of high-performance computing technologies. The goal of CADD methods is to improve and accelerate the drug discovery process. This issue will cover a wide range of CADD techniques, including traditional structure- and ligand-based drug design, possibly complemented by innovative machine learning approaches. We invite submissions that explore the application of CADD to address new challenges in drug discovery, such as the identification of novel therapeutic agents. Emphasis will be placed on innovative strategies that have undergone experimental (in vitro) validation, effectively linking computational predictions to practical outcomes.
Dr. Pietro Delre
Prof. Dr. Antonio Lavecchia
Guest Editors
Manuscript Submission Information
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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.
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Keywords
- CADD
- drug discovery
- machine learning
- virtual screening
- drug-target interaction
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