In Silico Approaches to Drug Design and 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: 31 October 2025 | Viewed by 16
Special Issue Editor
Interests: multi-target drug discovery; chemoinformatics; QSAR-based approaches; virtual screening; multi-scale de novo drug design; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In silico approaches continue to positively impact drug discovery, accelerating the identification and/or rational design of efficacious and safer therapeutics. This Special Issue invites high-quality contributions that explore computational strategies within the drug design and discovery realm, including (but not limited to) molecular modeling, traditional ligand- and structure-based drug design methods, chemoinformatics, QSAR/QSPR, machine learning, virtual screening, and computational de novo design, amongst others. We welcome original research, reviews, and perspective articles that advance computational strategies across diverse therapeutic areas (infectious diseases, cancers, neurological disorders, cardiovascular medical conditions, and many others). We are particularly interested in studies that highlight the potentialities and evolution of in silico approaches in the context of small-molecule drug discovery, biosequence-based bioactive molecules (peptides, aptamers, and microRNAs), and nanomedicine research. This Issue aims to highlight the key role of in silico approaches in shaping the next generation of therapeutics—we look forward to your contributions.
Prof. Dr. Alejandro Speck-Planche
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.
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Keywords
- chemoinformatics
- computational de novo design and generative AI methods
- machine learning
- deep learning
- molecular modeling
- pharmacophore modeling
- molecular docking
- molecular dynamics
- QSAR/QSPR
- virtual screening
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