June 2015 newsletter

Forge V10.4 released

ActivityAtlas_Adenosine_selectivity_Forge10.4A new version of Forge, our computational chemistry workbench for ligand-based design, is now released. V10.4 includes over 170 new or improved features, including: Activity Atlas; New QSAR Model Dock; Storyboard; New external REST service; Improved processing dialogue. Read more about Forge V10.4 and download the Forge keyboard shortcuts.
 
 
 

Torch V10.4 released

torch_10.4_new_featuresThe latest version of Torch, our 3D molecule design tool for medicinal chemists and synthetic chemists is now available. V10.4 has new functionality to aid decision making around new designs and enhanced user interface. Read more about Torch V10.4 and download the Torch keyboard shortcuts.
 
 
 

Web clips

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What’s new and different in Cresset software

What’s new and different in Cresset software was presented by Dr Tim Cheeseright and Dr Giovanna Tedesco at the Cresset European User Group Meeting 2015.

The latest advances in Torch and Forge were presented. Since the meeting these new features have been released:

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Summarizing activity and selectivity in one picture

Summarizing activity and selectivity in one picture was presented by Dr Mark Mackey, Cresset at the Cresset European User Group Meeting 2015.

Abstract

3D-QSAR based on molecular interaction potentials can provide a wealth of information about the exact molecular characteristics required for activity. However, current techniques have a number of issues such as alignment noise, sampling errors and descriptor choice which can make it difficult to reliably produce effective models. We have presented in the past techniques for solving the sampling problem and shown that using accurate electrostatics combined with simple shape descriptors often gives meaningful models. However, there are still times when it is not possible to obtain a statistically valid linear regression model.

One useful qualitative data analysis method that is being increasingly used is activity cliffs analysis. In this technique, pairs of compounds are located that are similar (in some sense),

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Presentations and photos from User Group Meetings 2015

Below are links to the presentations we have permission to publish from our 2015 User Group Meetings.

North American User Group Meeting presentations

European User Group Meeting presentations

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Web clip: Simple pictorial summaries of SAR with Activity Atlas Models

Forge, Cresset’s computational workbench for ligand-based design, uses ligand alignment to decipher complex SAR in shape and electrostatic space. As well as simple visual inspection Forge is able to use:

  • 3D-field-QSAR: To build a linear model for activity
  • Activity Miner: Find and analyze individual activity cliffs
  • Activity Atlas: Build a global view of activity cliffs, explored regions of SAR, and summarize activity space using shape and electrostatics.

This web clip gives an introduction to Activity Atlas Models in Forge.

If you have any questions about this functionality please contact us.

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