Applications of Computational Chemistry Methods in Viral Diseases Research
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 3413
Special Issue Editors
Interests: molecular modeling; computational and medicinal chemistry; molecular simulations; structural biology
Special Issues, Collections and Topics in MDPI journals
Interests: computational and medicinal chemistry; nanotechnology; solid state spectroscopy with biological and environmental interest
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational chemistry has achieved maturity and, nowadays, is one of the central scientific fields in the pharmaceutical industry. It is crucial for planning the early stages of drug design projects, such as designing more efficient and economic synthetic routes for chemical administration, the screening of huge databases, as well as proposing hypotheses for the probable mechanisms of action of drugs in biological systems. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data science, computational molecular simulations through classical mechanics and quantum mechanics, cheminformatics, applied mathematics, and biostatistics. This Special Issue of Molecules is dedicated to the application of these methods in medicinal computational chemistry, and we invite our fellow scientists to submit original papers or reviews that will enrich the state of the art in this field.
We look forward to your contribution.
Prof. Dr. Osvaldo Andrade Santos-Filho
Prof. Dr. Teodorico C. Ramalho
Guest Editors
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Keywords
- computer-aided drug design
- molecular simulations
- data mining
- computational structure-based drug design
- artificial intelligence
- computational enzymology
- biostatistics
- QSAR modeling
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