Computer-Aided Drug Design and Molecular Synthesis
A special issue of Scientia Pharmaceutica (ISSN 2218-0532).
Deadline for manuscript submissions: 31 May 2026
Special Issue Editors
Interests: molecular modeling; computational and medicinal chemistry; molecular simulations; structural biology
Special Issues, Collections and Topics in MDPI journals
Interests: Alzheimer; cancer; inflammation; multi-target compounds; theranostics; medicinal chemistry; organic synthesis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
In silico approaches such as molecular simulations, QM/MM simulations, molecular docking, chemoinformatics, and artificial intelligence have become fundamental in the drug design process. It can even be said that it is impossible today for a new drug to be invented without going through the “sieve” of in silico research. Moreover, molecular synthesis also plays a central role in drug design and discovery by enabling the development of desired compounds, allowing chemists to build, modify, and optimize hit and lead compounds and helping researchers explore structure–activity relationships, improve potency and selectivity, and enhance properties such as stability and bioavailability. Ultimately, without efficient and innovative synthetic methods, promising drug concepts would never progress into viable therapeutic agents.
To celebrate the promising advances in the important synergistic combination of computational chemistry and molecular synthesis, the journal Scientia Pharmaceutica invites scientists to submit original papers or reviews, for this Special Issue titled “Computer-Aided Drug Design and Molecular Synthesis”. This Issue will focus on the following topics: computer-aided drug design; molecular dynamics simulations; Monte Carlo simulations; QM/MM simulations; molecular docking; chemoinformatics; in silico databases; data mining; machine learning; pharmacophore-based virtual screening; combinatorial chemistry; QSAR; in silico ADMET; and organic synthesis.
We look forward to receiving your contributions.
Prof. Dr. Osvaldo Andrade Santos-Filho
Dr. Arthur Eugen Kümmerle
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. Scientia Pharmaceutica is an international peer-reviewed open access quarterly 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 1000 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
- computer-aided drug design
- molecular dynamics simulations
- Monte Carlo simulations
- molecular docking
- virtual screening
- pharmacophore-based virtual screening
- synthetic methodology
- structure–activity relationship (SAR)
- bioactive small molecules
- drug design and synthesis
- heterocyclic compound synthesis
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