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Exploring the Biologically Relevant Chemical Space for Drug Discovery

Sujita Mishra

PI/289

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Contents

Introduction

Materials and Methods

Results

Conclusion

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Introduction

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GDB

Generated Chemical Universe Database

SMUSmall Molecule Universe

ZINC

Introduction

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Material and Methods

Data Sets for Launched Drugs,Drug Candidates,and Natural Products

“~1949” and “2000~”

2005-2012

Before 2004

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Molecular Descriptors

Lipinski’s Rule of five

Material and Methods

Physicochemical Properties

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Material and Methods

Biological Relevant Spectrum

BRCDBiorelevance Representative Compounds

Database

KEGGKyoto Encyclopedia of Genes and Genomes

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Material and Methods

Activity Category Similarity Matrix and Prediction Models

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Material and Methods

SVM and Performance Evaluation

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Results

Property Shifting of the Launched Drugs

Biological Relevance of the launched

Drugs

Biological Relevant Chemical Space

Navigating the Chemical Space with

BRS

Availability and the BioRel Server

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Conclusion

RO5 is most simplest and widest method

Average BR score is decreasing

Drug Discovery is away from NP

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