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Similar to Torch for medicinal chemists
Similar to Torch for medicinal chemists (20)
Torch for medicinal chemists
- 2. © Cresset
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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- 4. © Cresset
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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- 6. © Cresset
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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- 7. © Cresset
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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- 8. © Cresset
> 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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- 9. © Cresset
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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- 13. © Cresset
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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- 14. © Cresset
Torch Future
> Good science, meaningful results, simple
experiments
> ?
> Improvements in 2D handling
> Improvements in Protein handling
> Improvements for multi-parameter optimization
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- 15. © Cressetsmarter chemistry | smarter decisions
Contact us
tim@cresset-group.com
Help, Training, Advice, Pizza, Dinner in the hall….
support@cresset-group.com
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