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 hit list.

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 postprocessing 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 synthons 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

Building and Using an External Compound Database

The following code example shows how to build and use an external (in-house) compound database to find similar 2D compounds to a generated hit list.

See also

• OECPDDatabase class

• OEBroodGeneralOptions class

• OEBroodScoreOptions class

• OEBroodOverlay class

• OEDBBuilder class

• OEDBWriter class

Creating Brood Query by Linking Two Molecules (Bridging)

The following code example shows how to create a Brood query from two molecules to find a suitable linker between the two using bioisosteric fragment replacements using Brood.

See also

• OEBroodQuery class

• OECreateBroodQuery function