REACT2D

Rapid Enumeration by Automated Combinatorial Tool

REACT2D is a tool for in silico combinatorial chemistry.

This program creates library of molecules by combining fragment libraries based on a user-defined chemical reaction. It can also perform an enumeration from generic attachment points on the fragments. The program will automatically identify compatible chemicals within a catalogue database and combine them according to the defined chemistry or transformation.

More product information and applications can be found available in a recent publication.

  • Pottel J., Moitessier N. Customizable Generation of Synthetically Accessible, Local Chemical Subspaces Journal of Chemical Information and Modeling (2017), 57, 454-467 link

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    FIndERS

    Filtering, Indexing, and Evaluation of Reaction Substructures

    FIndERS is a program to search substructures from large databases of chemicals.

    This tool allows searching for substructures of chemical motifs within a database or catalog of 2D or 3D chemicals. The database format is a normal sdf file without any preparation. The search options feature the possibility to use generic groups (eg, R, Ar groups). Used in combination with our combinatorial chemistry program REACT2D, it allows to filter compatible chemical structure to be used. Used alone, it allows to search exact structures or substructures from a corporate or public plain sdf file.

    More product information and applications can be found available in a recent publication.

  • Pottel J., Moitessier N. Customizable Generation of Synthetically Accessible, Local Chemical Subspaces Journal of Chemical Information and Modeling (2017), 57, 454-467 link

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