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 958
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
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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
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