Table of contents

Andrews binding energy: Can it be revisited?

Andrew’s Beer Energy

Drug Discovery Is a Multiple Response Surface

The Screening Attrition Rate

The Traditional Lead Discovery Strategy

What We Know About Drug-Receptor Interactions

Enter the (Australian) Dragon

Observing Ligand-Receptor Interactions

ABE-type Counts in PDR

Some shortcuts

WOMBASE (WOrld of Molecules with Biological Activities databaSE)

WOMBASE Description

WOMBASE Quality Control

Tested activity profile for SADB5 (21700 compounds)

Warning! Friends of Dracula Are Meeting at an Undisclosed Location

SPF 200

The Mis-Use of RO5 Scores

Common Sources for Leads in Drug Discovery

Summary: Leads, Drugs, MDDR & SADB5

Increased MW does not warrant higher activity

Increased LogP does not warrant higher activity

Increased complexity does not warrant better activity

Slide 23

pKi Distribution (3565 actives , ABE Set)

MW Distribution (3565 actives, ABE Set)

LogP Distribution (3565 actives , ABE Set)

LogSw Distribution (3565 actives , ABE Set)

Conformational Flexibility in Transylvanian Interactions

Side Effects During Transylvanian Interactions (1)

Side Effects During Transylvanian Interactions (2)

ABE vs. MW (3565 actives)

How Small Can Active Compounds Be?

ABE vs. pKi (3565 actives)

Slide 34

OBE vs. MW (3565 actives)

Just How Stable is ABE?

pKi at High MW (471 actives)

Slide 38

Revisiting the (Australian) Dragon

ABE in OEChem [thanks to the Hive Mind]

Can ABE be Revisited?

Revisited ABE vs. pKi (442 actives)

PowerPoint Presentation

Acknowledgments

Slide 45