In Silico Methods Applied in Drug and Pesticide Discovery, 2nd 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 December 2024 | Viewed by 59
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: molecular modeling; ligand-based design; agrochemicals; chemometrics; environmental chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Nowadays, there is a successful large-scale application of computational techniques (in silico methods) in the area of drug discovery, 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, when basic studies aim to decipher the biology associated with the desired pharmacological/agrochemical response, prioritizing drug/pesticide targets, and identifying or optimizing new active chemical entities. The great advantages of computational methods consist of rapidity and cost-effectiveness compared with in vitro/vivo tests.
Dr. Ana Borota
Dr. Simona Funar-Timofei
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
Related Special Issue
- In Silico Methods Applied in Drug and Pesticide Discovery in Molecules (16 articles)
