SAR & QSAR

The ultimate objective of many computational modeling studies is to identify compounds that could potentially become new drugs. With appropriate molecular descriptors, the large quantity of relatively easily available data inherent in chemical libraries can be mined, analyzed and used to develop QSAR models that enable you to select compounds that can become drug leads. Using the Pipeline Pilot Platform, QSAR models can easily be deployed to and shared among large groups of chemists. Accelrys offers SAR, QSAR, and Library Design software solutions that allow you to:

• Describe billions of structural features present in molecules using Extended Connectivity Fingerprint (ECFP) descriptors.
• Access traditional descriptors for basic chemical features, physical properties, ADME characteristics, and experimental data.
• Optionally add VAMP and DMol3 for efficient implementations of semi-empirical quantum mechanical methods to rapidly calculate highly accurate electronic properties for thousands of candidate compounds.

• Easily apply modeling techniques such as Bayesian models, multiple linear regression, Partial Least Squares (PLS), Genetic Functional Analysis and more.
• Extend the basic functionality of the package by adding an advanced neural network component and quantum mechanical based descriptors.

Related Application Note:
Bayesian Modeling with Pipeline Pilot

Related Software and Services

• Discovery Studio QSAR and Library design software provides a comprehensive set of descriptors and methods for QASR analysis and Library Design. The streamlined Discovery Studio interface presents these descriptors and advanced modeling and visualization methods in an easy-to-use environment. Advanced 3D graphing and molecular data views guide users in drawing conclusions from complex data. Relevant software modules include:
  • DS QSAR - provides easy access to the hundreds of molecular descriptors, proven in biological systems to correlate with activity
  • DS Library Design - applies QSAR capabilities together with similarity and diversity methods specifically tailored for chemical library design to guide optimal library design
• Contract Research & Scientific Consulting Services - through access to our full suite of software, the experienced computational scientists at Accelrys can collaborate with you with on your QSAR and Library Design projects