torch for medicinal chemists
TRANSCRIPT
Torch for Medicinal ChemistsPast, Present and Future
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The Start - 2005
> Andy told us
“Make a tool that uses Fields and can be used by Medicinal Chemists as they will do more modelling in the future”
“But you will need to make it easy to use”
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Past - FieldAlign
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Past - FieldAlign
> Designed to be easy to use> Designed for both Med Chem and Comp Chem
> Too simple for Comp Chem?> No parameters to change
> Quick / Normal / Accurate
> Simple data table
> Too much 3D for Med Chem?
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Some People Liked it
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FieldAlign Improvements
> More options> Control most aspects of the calculation
> Better data table> Filtering> Sorting
> Better integration> Copy and paste molecules, pictures etc
> More features> Grid view> Surfaces etc
> More interfaces> Command line> KNIME
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Two Types of Users of FieldAlign
> Med Chems> Design oriented, computer savvy med chems> Simple experiments with meaningful results> Round bottom flasks are the standard tool
> Comp Chems> Workflow and details focussed> Tweaking is always good> Software is the standard tool
> Sliding scale of abilities and inclination> BSD Med Chem to Lab disasters Comp Chem> Entire coverage not possible
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> Forge> Understand Structure Activity
Relationships> Design new compounds> Pharmacophores> QSAR> Scripting> Compex Workflows
Split to Torch and Forge
> Torch> Easy to use > 3D design> Structure Activity
Relationship analysis
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Torch
> Design focus> Wizard for the most common experiments
> If you don’t use software everyday, you don’t want to waste time working it out anew
> Interface to Comp Chem> Sharing of results
> Comp Chem dissemination of complicated projects> Med Chem communication of new ideas for further
computational study
> Multi-parameter optimisation> Activity is not the only thing we need in new drugs
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Torch Today
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Torch Today
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Torch Today
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Torch Features
> Cresset Science> Align Molecules using binding properties> Design new molecules
> Score while you draw> Understand the causes of activity changes
> Activity Miner – Selectivity
> Aligned 2D structures> Radial Plots
> Quickly visualise a range of properties> Sort on all properties
> Custom Plots> Interactive graphs to select and data mine
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Torch Future
> Good science, meaningful results, simple experiments
> ?
> Improvements in 2D handling
> Improvements in Protein handling
> Improvements for multi-parameter optimization14
© Cressetsmarter chemistry | smarter decisions
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