Intertek ASG Computational Chemistry Group

Informatics, Chemometrics and QSAR

Informatics, the science of information, seeks to understand problems and solve them through the application of information. It has branches covering most scientific areas including chemistry (cheminformatics) and biology (bioinformatics). At the simplest level, it involves using knowledge obtained from data in a predictive way to solve a defined problem. Chemometrics is the application of these methods for the analysis of molecular and analytical data. QSAR, a specific example of informatics, can be used to predict the properties of a molecule based on its structure.

To find out more on each of these areas, see below:

• Informatics
• Chemometrics
• Quantitative Structure Acvitity Relationships (QSAR)

Informatics

The use of information technology and management has become a critical part of most scientific industries. By applying computational and statistical techniques, better decisions can be made faster with fewer resources. Informatics involves the combination of information resources to transform data into information, and information into knowledge. Chemical Informatics or Cheminformatics is a generic term that might include dealing with chemical information in the following ways:

• Design
• Creation
• Organisation
• Management
• Retrieval
• Analysis
• Visualisation
• Dissemination

Some of these areas are also described on the following web pages:

• Design of Experiments and Statistical Analysis
• Scientific Data Management and Visualisation

Email ASGlab@intertek.com for more information

Chemometrics

This is the application of informatics to molecular and analytical data. It can be used to predict test properties from information rich sources, particularly spectra, and can lead to fewer overall analytical measurements being required. A chemometric procedure might include some of the following techniques:

• Design of experiments
• Optimisation of experimental parameters
• Calibration
• Signal processing
• Statistical analysis
• Pattern recognition
• Data modelling
• Identification of Structure Activity Relationships (SARs)

Some of these areas are also described on the following web pages:

• Design of Experiments and Statistical Analysis
• Scientific Data Management and Visualisation

Email ASGlab@intertek.com for more information

QSAR

Molecular informatics techniques can be used to quantify molecular similarity and diversity. They can also be employed to build Quantitative Structure Activity Relationships which can then be utilised to help guide chemical synthesis. The QSAR approach to intelligent molecular design is based on developing a theory that relates variations in activity to changes in molecular structure through the use of molecular descriptors. A QSAR procedure might include some of the following techniques:

• Library enumeration
• Molecular descriptor generation
• Model building
• Statistical analysis
• In Silico library screening
• Application of the model predictively

Email ASGlab@intertek.com for more information