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Fundamentals of Computer Aided Drug Design
Paperback
Publisher: Notion Press
Published: Mar 31 2026
Pages: 328
Weight: 0.97
Height: 0.69 Width: 6.00 Depth: 9.00
Language: English
The integration of computational methods into drug discovery has reshaped how molecular design, analysis, and optimization are performed in pharmaceutical research. This text presents a structured treatment of the principles governing the prediction of biological activity from molecular structure.
The content progresses from physicochemical foundations to quantitative modeling, explaining how electronic, steric, and hydrophobic factors influence drug-receptor interactions. Quantitative Structure-Activity Relationships are addressed through both two-dimensional and three-dimensional approaches, supported by statistical interpretation and validation.
Molecular modeling techniques, including molecular mechanics, quantum chemical methods, energy minimization, and conformational analysis, are discussed with emphasis on structural accuracy and biological relevance. Molecular docking is examined through rigid and flexible approaches, along with scoring functions and validation protocols.
Key Features
- Coverage of physicochemical principles in drug design
- 2D-QSAR and 3D-QSAR with validation approaches
- Molecular modeling and conformational analysis
- Molecular docking methods and scoring functions
- ADMET prediction and toxicity assessment
- Pharmacophore modeling and virtual screening
Exclusively written for M.Pharm students as per PCI Syllabus
1 different editions
Also available
Fundamentals of Computer Aided Drug Design
Ramana Hechhu
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Girija Sastry Vedula
Fundamentals of Computer Aided Drug Design
Ramana Hechhu
Girija Sastry Vedula
Suresh Chinthakindi
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