Chemistry Collection

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Chemistry Collection

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The Discngine Chemistry Component Collection is an extension to the standard Chemistry package for Pipeline Pilot. Generate and visualize scaffold networks, perform exhaustive molecular fragmentation or use Pharmacophore Graph to design powerful Matched Molecular Pairs analysis & lead hopping applications.

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Key features

  • Fuzzy MMP Analysis using Pharmacophore Graphs to enable MMPA for smaller datasets and improved statistical significance
  • Highly customisable reduced graph representation to perform lead hopping
  • 3D Pharmacophore Graph components allowing matching & filtering
  • Out-of-the-box scaffold networks and recursive molecular fragmentation
  • Scientifically validated Fuzzy Pharmacophore Triplet Fingerprints

The Chemistry Collection in the press:

Hit expansion approaches using multiple similarity methods and virtualized query structures.



Find out more about applications of the Discngine Chemistry Collection in our Poster on fuzzy context specific matched molecular pairs which was presented at the German Conference on Chemoinformatics 2013 in Fulda.


Pharmacophore Graph Demo Website

Pharmacophore Graph Demo Website

This application demonstrates the use of Discngine Pharmacophore Graph for lead hopping. The goal of the strategy is to identify compounds structurally different from the reference (query) compounds yet displaying similar biological activity.

The graph matching score as well as the Accelrys Pipeline Pilot ECFP_4 fingerprint based similarity measure is shown, the higher the graph matching score, the better. Similarly, the lower the fingerprint based similarity, the more structurally different the compounds are.

The dataset is composed of active compounds extracted from PubChem as well as 76 marketed drugs that were selected as reference (query) compounds to screen the pubchem data subset against.

Try it yourself !