25th Anniversary of IJMS: Updates and Advances in Molecular Informatics
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 December 2025 | Viewed by 258
Special Issue Editors
Interests: theoretical and computational chemistry; electronic structure theory; quantum theory of atoms in molecules; catalysis; materials science; molecular modelling and simulations; machine learning tools
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; drug design; cheminformatics; molecular docking; ADME predictions; lipophilicity
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue commemorates the 25th anniversary of the International Journal of Molecular Sciences (IJMS), celebrating a quarter-century of pioneering research in the molecular sciences. We invite submissions that reflect on major advances in molecular informatics over this period and highlight emerging directions for the field. As molecular data continues to grow exponentially, molecular informatics plays a critical role in decoding complex biological and chemical systems, accelerating discovery, and fostering innovation.
This Special Issue aims to provide a comprehensive overview of current methodologies, applications, and theoretical developments. We encourage contributions that demonstrate the impact of molecular informatics across a wide range of areas, including drug discovery, materials science, systems biology, and the integration of artificial intelligence in molecular research. Join us in celebrating this milestone by sharing your innovative work and shaping the future of molecular informatics.
Dr. M. Natália D.S. Cordeiro
Prof. Dr. Giulio Vistoli
Guest Editors
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
- AI-guided drug repurposing
- virtual screening in personalized medicine
- machine learning for toxicity prediction
- network-based biomarkers in complex diseases
- in silico pharmacokinetics and ADMET profiling
- data-driven materials design
- deep learning for molecular property prediction
- AI-assisted nanomaterial synthesis
- systems biology models for metabolic engineering
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