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Modgraph Consultants

Chemistry, Cheminformatics and Molecular Modeling Software Solutions

More info about Modgraph Consultants

Reaction-Based Libraries

Modgraph Consultants

Build and manage libraries using reaction-based specifications, batch-register libraries in the corporate registry system, check for overlap amongst libraries, compare libraries to vendor databases.

Combinatorial chemistry has provided the scientist with exceptionally powerful tools to aid drug discovery. It has also raised many challenges:

  • How can you quickly and easily select which reaction transforms you wish to carry out?
  • How can you see whether your reaction transforms have already been tried by other chemists in your company?
  • In the service industry, how can you avoid synthesising compounds which are reserved exclusively for other clients?
  • How can you track back over reaction schemes which have succeeded, or failed, in the past?

Reaction based enumeration

Modgraph Consultants Ltd, using the remarkably powerful technology from Daylight CIS, Inc. have developed a reagent and reaction based enumeration system which uses the natural language of the chemist – chemical structures and reactions. As you select your reactions the program automatically presents you with a list of appropriate reactants. It is even possible to trace back and retrieve a complete list of every reactant used to produce each of your library compounds.

System architecture

The client runs under Windows 2000, NT or XP. The server runs on either Linux or Unix Solaris and requires Daylight SMILES, SMARTS and reaction toolkits. DayCart™ and Oracle® are required for data storage.

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