Fundamentals of Computer Aided Drug Design

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