ALLigaTOR

• Introduction
• Criteria
• Visualisation

Introduction

ALLigaTOR is a program currently in development that will be able to cluster, order and display the solutions generated by SPROUT. If the problem is not tightly constrained, SPIDeR can produce several thousands of skeletons and MARABOU can further generate several molecular structures for each skeleton generated by SPIDeR. There is clearly a need for a program that will permit the user to navigate through such large answer set.

Criteria

To navigate logically through a large number of objects, it is necessary to sort or cluster these objects according to some criteria. These criteria will be selected by the user from a list of possible criteria.

This list will include:

• 2D graph similarity
• 3D similarity
• Number of target sites reached
• Synthetic accessibility
• Binding energy

Visualisation

A complete set of visualisation tools is currently being studied. These tools will provide the user with the possibility of viewing one or more structures he or she has selected as well as clusters and sorted lists of molecules.

You may want to

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