Reactor - switching on the manual gear

presentation · 9 years ago
by David Deng (ChemAxon)

Enumeration of compound libraries using virtual reactions is a powerful tool in the early phase of drug design. Through selected examples this presentation will highlight the novel features of Reactor, ChemAxon’s reaction enumeration tool. Among others, these features include direct editing of the reactants through Reactor’s graphical user interface, manual selection of main products of the enumerated libraries, or setting up reactant’s ratio. These extensions allow researchers – besides applying Reactor’s smart reaction rules – to grab full control over the fine tuning of the reaction enumeration process. Also synthesis code generation and usage will be demonstrated through real life examples.

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