BIOVIA MATERIALS STUDIOQSAR PLUSDATASHEETBIOVIA Materials Studio QSAR is a workflow solution forchemicals and materials discovery. It builds on the base tools
available in BIOVIA Materials Studio QSAR and extends them toinclude a neural networks model building method and accuratequantum mechanical descriptors. BIOVIA Materials Studio
QSAR enables research scientists to identify compounds with
optimal physicochemical properties. Integration in BIOVIA
Materials Studio® provides unsurpassed access to descriptors
and advanced analysis capabilities to help you to create
superior materials.

CHEMICALS AND MATERIALSINDUSTRIES CHALLENGES
Companies in the chemicals and materials industries are facing
similar challenges. Faster innovation of novel materials, at
reduced cost, with improved performance is key. Additionally,patent positions may also accelerate the search for alternativematerials. 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.

HOW WILL YOU WORK WITHBIOVIA MATERIALS STUDIO QSAR?
BIOVIA Materials Studio QSAR can be used by individualresearchers, allowing users to follow a workflow to discovernovel materials. Typically molecular structures are first obtained
along with 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. Here, using
model building/validation techniques, including hookup to theunique genetic function approximation technique or neuralnetworks method, details of your BIOVIA Materials Studio QSAR
can be identified. If required you can apply data fragmenting
before your models are built.

Figure 1: 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.

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. BIOVIA Materials Studio QSAR enables theuser to manage their work in a single study table. It is here thatyour molecules are united with their properties. Descriptors
provide an all-round quality set of physicochemical properties
which, when interfaced with the unique genetic function
approximation, give you unrivalled capabilities to calculate yourBIOVIA Materials Studio QSAR.
BIOVIA Materials Studio QSAR extends the properties available
to include highly accurate energies and reactivity indicescalculated using quantum mechanical techniques. Combinedwith the integrated presentation and data organization andanalysis capabilities, BIOVIA Materials Studio QSAR is the toolof 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, the semiemperical quantum mechanics engine, provides energy,
orbitals (HOMO/LUMO), multipoles etc-- BIOVIA Materials Studio DMol3 Descriptors are derived
quantum mechanically to provide very accurate electronicenergies, charges and other properties.They also provide
atomistic properties such as susceptibility to attackfrom electrophiles, nucleophiles, or free radicals, hence
encoding the reactivity of atoms as descriptors. Besides
these novel descriptors, the BIOVIA Materials Studio DMol3
Descriptors can be used to optimize both molecules andperiodic systems giving precise 3D molecular structures
for use as input to other descriptor engines.
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 more sophisticated algorithms:-- GFA, a genetic algorithm with a term to penalise models
that are overfitting. It uses Friedman’s lack-of-fit (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-- Neural Networks, sophisticated algorithms based on theway the human brain works, allow building of models
with non-linear relationships and are also more tolerant ofnoise and outliers than other model building algorithms.
The implementation in BIOVIA Materials Studio QSAR
is a back-propagated neural network which also allows
descriptors to be chosen as both response and predictor
variables. This allows the generation of non-linear PCA
and PLS like calculations.
• 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 youto 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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