© 2009 Accelrys, Inc.

QSAR Workbench

A Project Driven Approach toEfficient Generation of QSARModels

QSAR Workbench

A Project Driven Approach toEfficient Generation of QSARModels

Tien LuuNoj Malcolm

This presentation and/or any related documents contains statements regarding our plans or expectations for future features, enhancements or functionalities of current orfuture products (collectively "Enhancements"). Our plans or expectations are subject to change at any time at our discretion. Accordingly, Accelrys is making norepresentation, undertaking no commitment or legal obligation to create, develop or license any product or Enhancements. The presentation, documents or any relatedstatements are not intended to, nor shall, create any legal obligation upon Accelrys, and shall not be relied upon in purchasing any product. Any such obligation shall onlyresult from a written agreement executed by both parties. In addition, information disclosed in this presentation and related documents, whether oral or written, isconfidential or proprietary information of Accelrys. It shall be used only for the purpose of furthering our business relationship, and shall not be disclosed to third parties.

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© 2009 Accelrys, Inc.

SelectDataset

PrepareResponse

PrepareChemistry

CalculateDescriptors

SplitDatasetAnalyse

SplitSelect

DescriptorSubset

BuildModel

ValidateModel

CompareModels

PublishModel

The QSAR WorkflowThe QSAR Workflow22ndnd ChemoinformaticsChemoinformatics Strasbourg Summer School 2010Strasbourg Summer School 2010

© 2009 Accelrys, Inc.

The QSAR WorkflowThe QSAR Workflow

SelectDataset

PrepareResponse

PrepareChemistry

CalculateDescriptors

SplitDatasetAnalyse

SplitSelect

DescriptorSubset

BuildModel

ValidateModel

CompareModels

PublishModel

22ndnd ChemoinformaticsChemoinformatics Strasbourg Summer School 2010Strasbourg Summer School 2010

© 2009 Accelrys, Inc.

ProjectUser

• Run QSARMethods

QSARExpert

• Develop newQSAR Methods

QSARDeveloper

• Extend QSARcapabilities

Framework BenefitsFramework Benefits

• Easy Access• Consistent• Best Practice

• Review• Refine• Deploy

• Collaborate• Common tools• Extensible

22ndnd ChemoinformaticsChemoinformatics Strasbourg Summer School 2010Strasbourg Summer School 2010

© 2009 Accelrys, Inc.

Create your QSARproject and load

dataset

© 2009 Accelrys, Inc.

Curate yourchemistry and dataCustomise desired

curation steps

© 2009 Accelrys, Inc.

Create Training andTest sets with set

methods orinteractively

Analyse Training andTest sets

© 2009 Accelrys, Inc.

Calculate descriptorsand create

combinations ofdescriptors (subsets)Analyse descriptors

© 2009 Accelrys, Inc.

Build single ormultiple QSAR

models with anycombinations ofdataset splits,

descriptor subsetsand model types

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Compare Training andTest set performance

of all modelsApply models to

external datasets

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Publish model forwider usage

Capture workflow ofmodel building for

replay

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Replay modelbuilding process on

new dataset

© 2009 Accelrys, Inc.

AcknowledgementsAcknowledgements

• Noj Malcolm

• Marc Meunier

• Patricia Gestoso-Souto

• Guillaume Paillard

• Adrian Stevens

• Richard Cox

22ndnd ChemoinformaticsChemoinformatics Strasbourg Summer School 2010Strasbourg Summer School 2010