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Table of contents

Molecular Similarity Searching Using Atom Environments

Outline

Descriptor Choice

Environment around an atom

Feature Selection

B) Information-Gain Based Feature Selection

Classification

C) Naïve Bayesian Classifier (“classification by presumptive evidence”)

Applications

MDDR – lead discovery

MDDR (1)

MDDR (2)

Combining Information in Molecules

MDDR – ACE cumulative recall plot

Multiple Query Molecules

ACE – Binding Pattern Analysis

ACE - Query

ACE – Binding Site

ACE – Selected Features

Toxicity Prediction

Example of Sertindole

LQTS (long QT Syndrome) Data Set

LQTS - Results

Overpredictions (1)

Overpredictions (2)

Underpredictions

Summary

Acknowledgements