New Paradigms and Multidimensional Explorations in Drug Development Driven by Chemoinformatics
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "AI in Drug Development".
Deadline for manuscript submissions: 25 September 2026 | Viewed by 365
Special Issue Editors
Interests: computational drug discovery; chemoinformatics; virtual screening; toxicoinformatics
Interests: molecular modeling; computational and medicinal chemistry; molecular simulations; structural biology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue aims to explore emerging paradigms in drug discovery and development enabled by chemoinformatics as a central, integrative discipline. Chemoinformatics has evolved from a supportive data-handling tool into a driving force that shapes hypothesis generation, molecular design, and decision-making across the entire drug development pipeline. By leveraging large-scale chemical data, advanced molecular representations, artificial intelligence, chemoinformatics enables multidimensional exploration of chemical space, biological space, and their complex interdependencies.
The Special Issue will highlight innovative computational methodologies that transcend traditional structure–activity relationship analyses, emphasizing holistic, systems-level, and data-driven strategies. Topics of interest include, but are not limited to, AI-guided molecular design, multitarget and polypharmacology modeling, network-based pharmacology, integration of chemical and biological descriptors, predictive ADMET modeling, and chemoinformatics approaches supporting personalized and precision medicine. We particularly welcome contributions that bridge chemoinformatics with allied fields, such as pharmacology, toxicology, and systems biology.
Overall, this Special Issue seeks to provide a forward-looking perspective on how chemoinformatics-driven, multidimensional frameworks are redefining drug development, accelerating innovation, and enabling more efficient, rational, and sustainable therapeutic discovery.
Dr. Edgar López-López
Prof. Dr. Osvaldo Andrade Santos-Filho
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 250 words) can be sent to the Editorial Office for assessment.
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. Pharmaceuticals 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 2900 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
- chemoinformatics
- drug discovery and development
- artificial intelligence in chemistry
- chemical space exploration
- multidimensional data integration
- molecular design
- predictive modeling
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.
