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
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