Subject: Re: CCL:QSAR

From: Rob Williams <[email-masked]>
Date: Wed, 06 Jan 1999 08:38:06 +0000

> 
> Hi,
> 
> could anyone point me to software packages (both commercial and
> non-commercial) for performing QSAR analysis.
> 
> thank you.
> 
> steven

Hi Steve,

Oxford Molecular have a comprehensive QSAR product called Tsar
(Tools for Structure Activity Relationships). Visit our web site
at http://www.oxmol.co.uk/ if you would like more information.

The Tsar user interface is based around an intuitive spreadsheet 
display that allows you to easily bring together and manipulate both 
structural and property data. As well as the normal spreadsheet 
functionality that you would expect, its range of analysis tools include:

- 2D/3D/4D graph plotting
- Univariate data analysis
- Correlation matrices
- Principal components analysis
- Non-linear mapping
- ReNDeR and forward feed neural networks
- cluster (including Ward) and cluster significance analysis
- discriminant analysis
- multiple regression
- partial least squares
- FIRM (a recursive partitioning algorithm)

In addition, the same spreadsheet environment can be used to 
derive calculated properties of loaded molecules, including:

- Molecular mass, surface area and volume
- R-group analysis with Verloop calculation
- Moments of inertia
- Dipole moments
- logP and molar refractivity
- Rotatable bond count
- Kier and Hall (and similar) indices
- Autocorrelograms
- Atom and ring counting
- Hydrogen bond donor/acceptor counting
- Substructure counting
- Lipinski's rules for screening for "drug-like" compounds

It also has interfaces to other software packages:

- Corina, for fast 1D/2D to 3D structure conversion
- Charge, for fast partial charge derivation
- Cosmic, for fast structure optimisation
- Asp, for shape and electrostatic similarity calculations
- Vamp, fast QM package for optimisation and property calculations
- Topkat, toxicity prediction system
- RS3, our Oracle based informatics framework

Hope this has been of some use,
Rob