BIOVIA MATERIALS STUDIO QSARDATASHEETBIOVIA Materials Studio QSAR is a workflow solution forchemicals and materials discovery. It enables researchscientists to identify compounds with optimal physicochemicalproperties. Integration in BIOVIA Materials Studio® provides
unsurpassed access to descriptors and advanced analysis
capabilities to help you to create superior materials. ‘Fastermaterials innovation with BIOVIA Materials Studio QSAR.

INDUSTRIES CHALLENGES

These candidates can now be separated in subsets, basedon predicted properties. You will now have a lead group ofmolecules, which you may decide to synthesize or buy, if
commercially available. Subsequent testing will confirm theapplicability of these molecules. If needed you may use theresults of these experiments to update your knowledge baseand follow the above workflow, until you reach your target
properties, faster.

Companies in the chemicals and materials industries are facing
similar challenges. Faster innovation of novel materials, atreduced cost, with improved performance is key. Additionally,patent positions may also accelerate the search for alternative
materials. It is for these reasons that companies working onmaterials as varied as, but not limited to, polymers, surfactants,
and other soft materials,molecular/inorganic crystals, andzeolites use BIOVIA Materials Studio Quantitative Structure
Activity Relationships (QSAR) techniques as an integral partof their new materials research. The use of BIOVIA Materials
Studio QSAR allows the speed up of innovation and the creationof superior materials.

BIOVIA MATERIALS STUDIO QSAR:STEP INTO THE FUTURE
BIOVIA Materials Studio QSAR brings high quality materials
innovation to your PC, allowing a much broader group ofresearchers than previously possible access these tools. Thisbuilds on over 10 years of expertise in BIOVIA Materials Studio
QSAR, bringing together the design, features, and functionality
researchers in the materials chemistry industries require.

HOW WILL YOU WORK WITHBIOVIA MATERIALS STUDIO QSAR?
BIOVIA Materials Studio QSAR can be used by individual
researchers, allowing users to follow a workflow to discovernovel materials. Typically you will start by obtaining molecularstructures and the associated experimental data. Then structuresare validated and descriptors calculated.
An initial data analysis follows, for example using a basic
correlation analysis. This initial analysis may already indicate
a relation between the molecular properties and experiments.
From this you can proceed with model building. It is here whereyou, using model building/ validation techniques, including
hook-up to the unique genetic function approximation technique
where you identify the details of your BIOVIA Materials StudioQSAR. If required you can apply data fragmenting before yourmodels are built.

The study table is the heart of BIOVIA Materials Studio QSAR,
from here structures can be added, edited, descriptors
calculated,models built, and finally physical properties predicted.

BIOVIA Materials Studio QSAR enables the user to manage
their work in a single study table. It is here that your molecules
are united with their properties. Descriptors provide an allround quality set of physicochemical properties which, wheninterfaced with the unique genetic function approximation, give
you unrivalled capabilities to calculate your BIOVIA Materials
Studio QSAR. Combined with the integrated presentation anddata organization and analysis capabilities, BIOVIA Materials
Studio QSAR is the tool of choice for materials discovery.

BIOVIA Materials Studio QSAR is operated from within theBIOVIA Materials Studio software environment, providing auser-friendly interface, complying with Windows® standards.

BIOVIA Materials Studio QSAR at a Glance• Study table - provides the heart of your BIOVIA Materials
Studio QSAR calculations, enabling cut/copy/paste/sorting,function definition, storing of links to structures, and flexible
cell coloration• Data structure import - users can import sets of materials
and associated experimental data from industry standard
molecular structures and data files• Molecule viewing capabilities - users have the powerof BIOVIA Materials Studio at their fingertips to draw,
manipulate, and display their materials• Descriptors - BIOVIA Materials Studio QSAR users may selectfrom the following sets of built-in descriptors:-- Atomistic (charges, atoms counts etc.)-- Spatial (molecular mass, volume, surface area etc.)-- Other descriptors (fragments counts, crystal celldimensions, polymorph etc.)-- Fast descriptors provide an extensive list of topologicalthermodynamic, information content, e-state andstructural properties, including the Jurs descriptors-- BIOVIA Materials Studio VAMP descriptors provide
energy, orbitals (HOMO/LUMO),multipoles etc.
-- Additionally, the following descriptors can be licensed:-- BIOVIA Materials Studio Forcite allows the use of themolecular mechanics/dynamics engine and allows accessto energetics (total, non-bond, and optimized structure).
• Initial Data Analysis - this unites a series of techniques to spot
patterns in your data. Methods include: univariate analysis,
data standardization, data transformation, correlation matrix,
graphical analysis, principal components analysis, and cluster
analysis and validation• Model Building - here the calculation engine builds yourBIOVIA Materials Studio QSAR relation. Users can choose
from standard techniques such as multiple linear regression,
partial least squares, or use the unique genetic function
approximation (GFA):-- GFA, a genetic algorithm with a term to penalise models
that are overfitting, uses Friedman’s lack-off-it (LOF) error
measure to control the number of terms in the modelwhilst minimizing the least squares error. GFA should be
used when the dataset contains more descriptors thansamples as it chooses the best descriptors. The GFA also
supports models which include higher order polynomials
and spline functions, allowing the creation of non-linear
models and the use of spline terms for automatic outlier
removal• Model Validation - here you decide whether the model you
have built describes your data well. In addition to each modelbuilder’s own validation, cross-validation, ANOVA, outlier
analysis, and graphical validation (predicted vs. observed) isprovided• Model Management - allows users to apply, import, export(xml format), copy or delete models. This also allows user torun their model when they want. Exporting models allows
you to share your models with other BIOVIA Materials
Studio users• Data Fragmentation/Subsetting - your data table can besorted and filtered to allow you to find groups of molecules• Candidate Generation - candidate molecules can be drawn
or sets of molecules from industry standard molecular
structures files can be imported. An analog builder is also
included for markush library enumeration• Project Management - you can save your projects at anytime, allowing you to share your work with colleagues. It
includes structures,models, and tables.
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
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THE BIOVIA MATERIALS STUDIO ADVANTAGE