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Updated: Jul 14, 2025
08:49
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
239
Molecular Modeling Techniques and In-Silico Drug Discovery
1Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, West Bengal, India. angshu@klyuniv.ac.in.
Methods in Molecular Biology (Clifton, N.J.)
|October 6, 2023
Summary
Molecular modeling determines molecular structures and screens drug candidates. This interdisciplinary technique is vital across life sciences research, with protocols discussed herein.
Area of Science:
- Computational chemistry and structural biology.
- Interdisciplinary applications in life sciences.
Background:
- Molecular modeling is crucial for understanding molecular structures, from small molecules to macromolecules.
- It includes ligand library screening for novel drug discovery.
- These areas are significant research topics.
Purpose of the Study:
- To provide an overview of molecular modeling protocols.
- To highlight the importance of molecular modeling in drug development.
Main Methods:
- Utilizing computational techniques to predict and analyze molecular structures.
- Employing ligand screening methods for identifying potential drug candidates.
Main Results:
- Established protocols for molecular modeling are essential for research.
- The technique facilitates the identification of new drug molecules.
Conclusions:
- Molecular modeling is an indispensable tool in modern life sciences.
- Understanding its protocols is key to advancing drug discovery and molecular research.
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