| Introduction
and Virtual Screening |
| Date / Time |
Course Title |
Contents |
Duration (hrs) |
| 2
August 2010, 10.00-11.00 |
Introduction to Cheminformatics |
What is cheminformatics; basic cheminformatics techniques
and solutions; where cheminformatics can help in drug discovery and
beyond |
1 |
| 2
August 2010, 11.30-12.30 |
Molecular Descriptors and Similarity Searching |
Molecular representations for property prediction and
model generation |
1 |
| 2
August 2010, 13.30-14.30 |
Introduction to PipelinePilot |
Introduction to PipelinePilot |
1 |
| 2
August 2010, 14.30-16.00 |
Molecular Descriptors and Similarity Searching |
Similarity Searching Practical |
2.5 |
|
|
|
|
| Property
Prediction |
| Date / Time |
Course Title |
Contents |
Duration (hrs) |
| 3
August 2010, 10.00-11.00 |
How To Generate Reliable QSAR/QSPR models |
Basics of QSAR Models; Molecular Descriptors; Modeling
Techniques; Model Generation and Validation (ROC Curves, Mathews
Correlation Coefficient and other Performance Measures) |
1 |
| 3
August 2010, 11.30-12.30 |
Advanced Molecular Property Prediction |
Chemogenomics vs Proteo-chemometrics: - Proteome wide
protein-ligand interactions - Protein descriptors - Ligand descriptors
- 4D/ 5D QSAR |
1 |
| 3
August 2010, 13.30-16.00 |
QSAR Modeling and Molecular Property Prediction |
Model Generation and Validation using different
descriptors using techniques discussed in the morning |
2.5 |
|
|
|
|
| Software
and Databases |
| Date / Time |
Course Title |
Contents |
Duration (hrs) |
| 4 August 2010, 10.00-10.45 |
Cheminformatics Free and Open Source Software |
Overview of free and open source cheminformatics software
current available on the Internet |
0.75 |
| 4
August 2010, 11.15-12.30 |
Public databases for cheminformatics and drug discovery |
Overview of free and open source cheminformatics
databases current available on the Internet |
1.25 |
| 4
August 2010, 13.30-16.00 |
Cheminformatics Software and Public Databases |
Practical applications of open source software and
databases |
3 |
|
|
|
|
| Machine
Learning |
| Date / Time |
Course Title |
Contents |
Duration (hrs) |
| 5
August 2010, 10.00-11.00 |
Machine Learning and Data Analysis |
Exploratory Data Analysis (Principal Component Analysis
and Nonlinear Mapping) |
1 |
| 5
August 2010, 11.30-13.00 |
Machine Learning and Data Analysis |
Supervised Learning vs Unsupervised Learning: Statistical
Approaches (Bayesian; Logistic regression; analysis of variance; PLS);
Decision trees/rules; Neural networks; Support vector machines;
Unsupervised learning |
1.5 |
| 5
August 2010, 14.00-17.00 |
Machine Learning and Data Analysis |
Practical Data Analysis and Machine Learning |
3 |
|
|
|
|
| Applications
and Case Studies |
| Date / Time |
Course Title |
Contents |
Duration (hrs) |
6 August 2010,
10.00 - 12.00 |
Pharmaceutical Industry Case Studies - 2-3 External
Speakers (AZ, others) |
Where does cheminformatics fit into pharmaceutical
industry? External speaker |
2 |
6 August 2010,
13.00 - 15.00 |
Pharmaceutical Industry Case Studies - my experience |
Integrated practical employing online drug resources,
molecular descriptors and mathematical modeling techniques discussed
throughout the course |
2 |
|
|
|
|
| Cheminformatics Practical |
| Date / Time |
Course Title |
Contents |
Duration (hrs) |
| 9-11
August 2010, 10.00-17.00 |
Retrieving data from PubChem, Data Mining, Selecting
Novel Compound, Property Prediction, Report Writing |
|
21 |
|
|
|
|
|
|
Total |
45.5 |
