1. Current Status at BioChemtek
Cheminformatics:
Current Status at BioChemtek

2. Current Cheminformtics Software Available
TSARTM
Cerius2
Catalyst4.6
InsightII

3. Quantitative Structure-Activity Relationships
TsarTM
Quantitative Structure-Activity Relationships

4. Steroid electrostatic similarity indices linked to
TsarTM
Steroid electrostatic similarity indices linked to
Corticosteroid-binding globulin binding affinity
Testosterone-binding globulin binding affinity

6. Molecule Manipulation

7. Correlation Matrix

8. Fungicidal and Herbicidal Thiolcarbamates
Predictive Activity Information

9. Structure Property Calculations
Mass, surface area, volume
Moments of inertia
Dipoles
Lipophilicity
Verloop parameters
Counts of atoms, rings, groups, H-bond donors etc
Similarity indices (Asp programme)
Electrostatic parameters (Vamp programme)
etc, etc

11. Substituent Database

12. Partial Least Squares Predictive Analysis

13. Numerical Techniques Clustering techniques Nearest neibors
Cluster analysis
Discriminant analysis
Cluster significance analysis
Regression techniques
Cross validation of results
Stepping multiple regression
Partial least squares
Neural networks

14. Cerius2 Cheminformatics/Bioinformatics interface Rational drug design
Ligand based drug design
Target based drug design
Numerical substrate docking algorithms
Molecular dynamics and energy minimization

15. Catalyst 4.6 Structural databases Designing structural databases
Generating conformational models
Building multiconformer databases
Database searching and structure mapping