Drug Rings Database with Web Interface A Tool to Aid in Ring Replacement

16/10/2003


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Table of Contents

Drug Rings Database with Web Interface A Tool to Aid in Ring Replacement

Overview

Drug Rings Database - Project Overview

Drivers - Rings make up drugs!

Drivers - Rings make up drugs!

Examples of Ring Replacements:

Current Vendor Databases:

Advantages of Our Database System:

Methodology Overview

Extract Rings in Database

Computed Descriptors

Geometry Descriptors

Why Geometric Descriptors Important?

Database Contents

Ring Diversity

Ring Diversity

Profile of Database

Examples of Top Occurring Rings: (in addition to substituted phenyls being most frequent)

Illustration Application - Indole Replacement:

Isostere Descriptions

A Typical Replacement Process

Web interface

PPT Slide

PPT Slide

PPT Slide

PPT Slide

PPT Slide

PPT Slide

PPT Slide

Some Top Ranking Alternative Cores to Replace Indole:

Indole Example Review:

Conclusions

Acknowledgement

Author: Xiao Lewell