This chapter contains sections titled: Introduction Historical Evolution Known versus Unknown Targets Graph Theory and Molecular Numerology Pharmacophore Active-Analog Approach Active-Site Modeling Validation of the Active-Analog Approach and Active-Site Modeling PLS/CoMFA Prediction of Affinity Protein Structure Prediction Structure-Based Drug Design Real World Pharmaceutical Issues Combinatorial Chemistry and High-throughput Screens Diversity and Similarity Prediction of ADME Failures to Accurately Predict Summary.
- Active-analog approach
- Active-site modeling
- Chemoinformatics in drug discovery
- Graph theory and molecular numerology
- High-throughput screens
- Protein structure prediction
- Structure-based drug design