COMPUTER AIDED DRUG DESIGN
Molecular Modeling and Docking
Molecular Properties and Drug Design
Quantitative Structure Activity Relationships
Introduction to Computer Aided Drug Design
An overview of modern drug discovery process
Pharmacophore Mapping and Virtual Screening
lipophilicity effects and parameters (log P, pi-substituent constant),
steric effects (Taft steric and MR parameters) Experimental and theoretical approaches for the determination of these physicochemical parameters.
Hammett equation and electronic parameters (sigma)
Physicochemical parameters and methods to calculate physicochemical parameters
Basics History and development of QSAR
Quantitative Structure Activity Relationships
History, different techniques and applications
structure based In-silico virtual screening protocols
In Silico Drug Design and Virtual Screening Techniques Similarity based methods and Pharmacophore based screening
Conformational search used in pharmacophore mapping
identification of Pharmacophore features and Pharmacophore modeling
pharmacophore mapping
Concept of pharmacophore
Homology modeling and generation of 3D-structure of protein
Fragment based drug design
Receptor/enzyme cavity size prediction, predicting the functional components of cavities
De novo drug design: Receptor/enzyme-interaction and its analysis
Prediction and analysis of ADMET properties of new molecules and its importance in drug design.
flexible docking and extraprecision docking
Agents acting on enzymes such as DHFR
Rigid docking
HMG-CoA reductase and HIV protease
Molecular docking and drug receptor interactions
choline esterase ( AchE & BchE)
comparison between global minimum conformation and bioactive conformation
Energy Minimization Methods
Molecular and Quantum Mechanics in drug design
Statistical methods used in QSAR analysis and importance of statistical parameters.
3D-QSAR approaches and contour map analysis
Deriving 2D-QSAR equations
Applications Hansch analysis
Target identification
target validation
lead identification and lead Optimization
Economics of drug discovery
Target Discovery and validation-Role of Genomics
Proteomics and Bioinformatics
Role of Nucleic acid microarrays, Protein microarrays
, Antisense technologies
siRNAs, antisense oligonucleotides
Zinc finger proteins
Role of transgenic animals in target validation.