CORINA_F - CORINA Interfaced to the Docking Program FlexX

CORINA_F is a low-cost and feature-limited version of CORINA that is specifically designed to extend capabilities of the docking program FlexX developed by BioSolveIT.

Features & Functionality

CORINA_F has the following major restrictions:

• CORINA_F does not support batch processing of compounds. Only one molecule per run will be processed, e.g., during a docking experiment with FlexX.
• The compound has to contain at least one but only one ring system (fused, bridged and spiro rings are considered to be one ring system).
• Single ring systems (i.e., also the individual ring systems of fused, bridged or spiro ring systems, the members of the SSSR) having up to nine ring atoms are allowed.
• Exocyclic parts exceeding two bonds are not allowed.

A brief summary about the interface between CORINA_F/CORINA and FlexX can be found at the end of this page.

Further information can be obtained from the original developers of FlexX at the web pages of BioSolveIT GmbH.

User Interface

• Command line interface to docking program FlexX (see BioSolveIT GmbH)

Additional Info

Downloadable PDFs

• CORINA product flyer
• CORINA program manual
• CORINA poster "Accessing the Three-Dimensional World of Molecules"

Interface between CORINA_F/CORINA and FlexX

The flexible ligand docking program FlexX can use CORINA_F/CORINA for the generation of low-energy conformations of ring systems with up to nine atoms per ring. During the docking process, FlexX is able to send the cyclic parts of the ligand to the CORINA module that then generates an ensemble of ring conformations. The exchange file format is SYBYL MOL2. In order to restrict CORINA to the ring systems of a molecule and to provide as much additional information as necessary the molecule is fragmented by FlexX according to the following rules:

• Every ring system forms a new fragment. Two ring systems are in the same ring system if they have at least one atom in common.
• Exocyclic substituents of a ring system and their first neighbors are included in order to provide the information necessary for the correct discrimination between equatorial and axial substituents.
• All SYBYL atom and bond types of the fragment are retained as in the source molecule.