Drug Discovery of Compounds by Structural Design
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: 30 August 2024 | Viewed by 3670
Special Issue Editor
Interests: computational biology; drug design; molecular biology; molecular dynamics; genetics disorders
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Structural information on macromolecules is of great importance for understanding the underlying mechanisms of various types of diseases.
The computational design of drugs against these diseases is based on the knowledge of the active center or allosteric sites of enzymes to find chemical compounds that can bind in a stable way to the amino acids present in them, thus inhibiting or modulating their activity.
The inhibitors discovered will undoubtedly have a social and positive impact in the fight against various diseases. Even those inhibitors that are designed, and for various reasons cannot be optimized as drugs in patients, can be used as new research tools to study cellular function.
This special issue welcomes papers that use 3D screening strategies and computational design of new drugs and therapies, useful in the understanding and treatment of diseases, whether of tumor type, genetic origin, or related to viral or bacterial infections.
Dr. Paulino Gómez-Puertas
Guest Editor
Manuscript Submission Information
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Keywords
- drug discovery
- virtual screening
- molecular dynamics
- computational biology
- drug repurposing