Rational Drug Design and Molecular Modeling
Rational drug design and molecular modeling are integral components of modern drug discovery. Rational drug design involves the deliberate creation of new medications based on the knowledge of biological targets. It uses insights into the structure and function of target molecules, such as proteins or enzymes, to design compounds that specifically interact with these targets to elicit a desired therapeutic effect. Molecular modeling complements this approach by utilizing computational techniques to simulate and visualize the interactions between drugs and their targets at the molecular level. Through techniques like molecular docking, virtual screening, and quantitative structure-activity relationship (QSAR) analysis, scientists can predict the binding affinity and efficacy of drug candidates, streamline the drug discovery process, and enhance the development of more effective and selective therapeutics.
- Structure-Based Drug Design
- Ligand-Based Drug Design
- Computational Chemistry
- Structure-based drug design
- Ligand-based drug design
- Computational chemistry
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