Version 1.0 of the Discngine Chemistry Collection has now been released. This Pipeline Pilot Collection includes:
- Pharmacophore Graph: presented earlier this year at the Accelrys UGM, converts molecules to pharmacophore graphs. It has been designed for lead hopping strategies. Two components have been added to let user export/import graphs to/from text format. This increases search speed by a factor of four as compared to on the fly graph computation.
- Similarity: fast similarity search using several different scoring functions, recursive similarity search and non linear 2D-similarity map.
- Smiles & smarts: let you create molecules from a smiles string list and perform smarts substructure filtering from a list of smarts patterns. Smarts and smiles string lists are set in a component parameter to ease cross server deployment.
- Utilities: first occurrence and registration filter, and property encryption with MD5 or SHA.
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The complete discngine chemistry collection is available for evaluation on demand at contact@discngine.com. The collection requires Pipeline Pilot 7.0 or later.
- Pharmacophore Graph: presented earlier this year at the Accelrys UGM, converts molecules to pharmacophore graphs. It has been designed for lead hopping strategies. Two components have been added to let user export/import graphs to/from text format. This increases search speed by a factor of four as compared to on the fly graph computation.
- Similarity: fast similarity search using several different scoring functions, recursive similarity search and non linear 2D-similarity map.
- Smiles & smarts: let you create molecules from a smiles string list and perform smarts substructure filtering from a list of smarts patterns. Smarts and smiles string lists are set in a component parameter to ease cross server deployment.
- Utilities: first occurrence and registration filter, and property encryption with MD5 or SHA.
The complete discngine chemistry collection is available for evaluation on demand at contact@discngine.com. The collection requires Pipeline Pilot 7.0 or later.
