In Silico Methods Applied in Drug and Pesticide Discovery, 3rd Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 409
Special Issue Editors
Interests: theoretical chemistry; molecular modeling; homology modeling; molecular docking; ligand- and structure-based pharmacophores; virtual screening; conformational analyses; QSAR studies; medicinal chemistry; agrochemicals
Special Issues, Collections and Topics in MDPI journals
Interests: gas chromatography; pesticide; food control; wastewater; ground water; soil; sediment; sludge; particulate matter; water; juice; beverages; alcohol; food authenticity; wine varieties; biotechnology; food safety; dairy products; environment; authenticity
Interests: medicinal chemistry; synthetic organic chemistry; immunology of infectious diseases; medicinal and pharmaceutical chemistry; antibodies
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Nowadays, the large-scale application of computational techniques (in silico methods) in the area of drug discovery is succesful, while a smaller involvement of these techniques has been noted in the field of agrochemistry. In silico methods are especially applied in the early stages of the research process, during which basic studies aim to decipher the biology associated with a desired pharmacological/agrochemical response, prioritizing drug/pesticide targets, and identifying or optimizing new active chemical entities. The great advantages of computational methods include rapidity and cost-effectiveness compared to in vitro/vivo tests.
However, the success of in silico methods greatly depends on the experimental validation of theoretical models. This critical stage ensures the accuracy of predictions and confirms their relevance in real-world contexts. Validation through in vitro and in vivo tests helps eliminate potential errors and refine the models for higher precision. Moreover, this combination of theoretical modeling and practical experimentation enables a deeper understanding of the biological and chemical mechanisms involved, strengthening confidence in their application for decision-making processes.
Dr. Ana Borota
Dr. Diana Ionela Popescu
Prof. Dr. Gildardo Rivera Sanchez
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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
- molecular modeling of small and complex molecules/macromolecules
- homology modeling
- molecular docking
- virtual screening
- ADME-Tox
- ligand- and structure-based pharmacophore modeling
- QSAR/QSPR models
- drug/pesticide design
- molecular dynamics
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.
