Bioisostere Examples

The following table lists the currently available Bioisostere TK examples:

Building Brood Database (CHOMP)

The following code example shows how to build a Brood database from a library of molecules.

See also

• OEFragmentOptions class

• OEDBScreenOptions class

• OEDBBuilder class

• OEDBWriter class

• OEGenerateConformers function

Creating Brood Query

The following code example shows how to create a Brood Query from a molecule that could be used for Bioisosteric fragment replacements using Brood.

See also

• OEBroodQuery class

• OECreateBroodQuery function

Generating Brood Hits

The following code example shows how to perform Bioisosteric fragment replacements on a Brood Query and generate a hitlist.

See also

• OEBroodGeneralOptions class

• OEBroodScoreOptions class

• OEBroodHitlistOptions class

• OEBroodOverlay class

• OEHitlistBuilder class

Generating Brood Matches

The following code example shows how to perform Bioisosteric fragment replacements on a Brood Query and generate all possible matches. This could be a use case when generating all possible design ideas using BROOD and post processing them with other tools.

See also

• OEBroodGeneralOptions class

• OEBroodScoreOptions class

• OEBroodOverlay class

• OEBroodMolBuilder class

Overlay between Fragments

The following code example shows how to overlay a fragment against a query fragment. This could be a use case when working with synthons and trying to find similar synthon based on 3D similarity.

See also

• OEBroodGeneralOptions class

• OEBroodScoreOptions class

• OEFragOverlay class

Replacing a Fragment in a Molecule

The following code example shows how to replace a fragment in a molecule defined in the form of a BROOD Query.

See also

• OEBroodGeneralOptions class

• OEBroodScoreOptions class

• OEBroodOverlay class

• OEBroodMolBuilder class