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ScienceSoftware :: Statistics :: Statistical Data Analysis :: QSARpro® Suite

QSARpro® Suite #421

QSARpro^® is a complete software package for modeling molecular activity or property with structural parameters, analyzing such models and predicting activity of new molecules. QSARpro evaluates more than 1000 molecular descriptors including those based on physicochemical, topological and electro-topological properties, information theory, quantum mechanics, electrostatic and hydrophobic properties and MMFF atom types, among others.

Learn more about QSARpro^® Suite

QSARpro^® included Tools

Vlife Engine™	QSARPlus™	GQSAR™

QSARpro^® implements novel methodologies like k nearest neighbor molecular field analysis (kNNMFA) for improved modeling capabilities. QSARpro also incorporates group based QSAR (GQSARTM) methodology that simplifies interpretation of results by considerations of molecular fragment contributions and interaction between fragments.

QSARpro seamlessly interfaces with other VLife products like VLifeEngine™. This enables users to conveniently access supporting operations like molecule management, conformation analysis and geometry optimization.

QSARpro is comprehensive software for identifying relationship of activity / property with structural parameters and its analysis. QSARpro evaluates more than 1000 molecular descriptors including physicochemical, topological and electro-topological, information theory based, quantum mechanical, electrostatic and hydrophobicity, alignment independent, MMFF atom types and so on.

QSARpro not only inherits 2D QSAR and 3D QSAR from VLifeMDS™ but also comes with all advanced molecular operations from VLifeMDS Engine. QSARpro is the most advanced standalone QSAR tool with the innovative methods like fragment based GQSAR.

Refer to 2D QSAR and 3D QSAR module of QSARPlus™ to know more about QSARpro.

click on image to enlarge

Training and test set selection for Steroid molecules

click on image to enlarge

Contribution plot of selected descriptors in model

QSARpro^® Salient Features

Operational flexibility:
QSARpro provides multiple methods for variable selection (stochastic and systematic) and regression analysis (linear and non - linear). Users can explore and exercise various combinations of these methods.

Variable selection methods:

Stepwise variable selection

Genetic algorithm

Simulated annealing

User defined

Regression methods:

Multiple regression

Partial least square

Principle component analysis

k nearest neighbor

Neural network

Activity prediction:

Save the regression equations

Analyze the results and predict the activity using saved regression

Validate QSAR equations using host of validation parameters

Graphical visualization:

Pattern plot

Fitness plot

Bar Graph

2D Scatter plot

Intuitive data manager with graphical interfaces

Worksheet having mathematical and table manipulation functions

Molecule builder / analyzer:

On-line 2D sketching utility

Single click 2D to 3D file conversion

3D editor for various manipulations relating to chilarity, charges, labeling etc.

Multiple force fields: UFF, MMFF, MMFF94, MMFF94-S etc.

Conformation analysis:

Systematic method of conformation generation for an exhaustive conformation search

Consideration of chirality of atoms and facility to explore all possible chiralities

Conformer generation of non-aromatic rings via ring flip algorithm

Generation of diverse conformers using torsion RMS to span maximum conformational space

Generation of conformers using different seed numbers of Monte - Carlo method to exhaustively span the conformational space

Molecular alignment:

Alignment of diverse set of molecules on the basis of common template

Atom based alignment for the set of molecules lacking common template

Aligning given set of molecules in the protein active site with respect to the co-crystal ligand to develop a basis for the placement of ligand

QSARpro^® Features

Intuitive data manager with worksheet functions and graphical interfaces

Manual and automated methods for training and test set selection

Wide choice of variable selection methods including systematic and stochastic methods

Coupling of various variable selection methods with the diverse options of regression methods such as multiple regressions, PLS, PCR etc and non-linear statistical methods like k nearest neighbor and neural network

Activity prediction using saved QSAR model

Host of validation parameters to validate the QSAR equation Several types of graphs for analysis of the generated QSAR

Novel method kNN MFA implemented for 3D QSAR

Intuitive fragment based Group QSAR

System Requirements

The following lists the supported operating systems and minimum hardware requirements:

Operating Systems	Windows® NT/2000/XP
Optional Operating system:	Windows Vista®
Recommended Hardware Minimum free hard disk space: 1 GB Minimum required memory: 1 GB (2 GB if operating with Windows Vista) Operating system version numbers are the suggested minimum versions.
Graphic Cards	The majority of graphic cards that support hardware-accelerated OpenGL.

Pricing

Special Offer from us
When you purchase QSARpro^® Suite, we will be happy to synthesize your order with 5% discount from the standard/list price.

QSARpro^® Suite is available with Licensing Term of 1 Year or Licensing Term of 3 Years.

The Pricing for the following License-Areas are available under request.
Feel free to contact us for pricing.

Industry and ‘for – profit’ Research Organizations (Commercial)

Government, Semi-Government and private ‘not-for-profit’ Research Organizations

This software is available with Volume or Site License Option with major discounts.
Contact us for a price quote.

License Area	License Type	1 Year Licensing Term	3 Years Licensing Term
Academic License	Single User License	$ 4,000 Now $3,800	Contact us!

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