8. 3D Structure Generator CORINA

Your version of ilib diverse may be bundled with CORINA, which is a fast and efficient 3D structure generator providing high-quality 3D molecular models. It has been designed to handle massive volumes of structures such as those in combinatorial compound libraries.

CORINA (COoRdINAtes) automatically generates a 3D molecular model from a connection table or linear string. It has been designed to handle fast and efficiently massive volumes of structures such as those in company databases and combinatorial chemistry experiments. CORINA can be applied in the fields of:

• pharmaceutical lead discovery and lead optimization
• quantitative structure activity and property relationships (QSAR and QSPR)
• 3D database generation
• spectra prediction and structure elucidation
• prediction of chemical reactivity

CORINA matured through a series of versions during the past 15 years and is now used for 3D structure generation world-wide in many leading chemical and pharmaceutical companies and by 3D database provider. Furthermore, CORINA has become a standard in industry to generate 3D molecular models of high quality.

8.1 Features

Features include:

• applicable to the entire range of organic chemistry and many organometallic compounds generation of low-energy conformations
• consideration of stereochemical information
• processing of structures with atoms having up to six neighbors
• no upper limits to the size of molecules or size of ring systems
• generation of multiple ring conformations
• processing of a large variety of file fomats for chemical information (e.g. MDL SD/RDFile, SYBYL MOL/MOL2, SMILES linear code, and PDB file format) several options to influence the 3D generation process

8.2 Performance

• high-quality molecular models: lowest RMS deviations from published X-ray structures among all commercially available model builders
• robust: processing of the open NCI database (250,251 compounds) with a conversion rate of 99.5% without intervention or program crash
• fast: conversion of the open NCI database in less than 2 hours on a common Linux workstation
• general: processing of a database with over six million compounds and a conversion rate of more than 99%

8.3 Further Information

The stand-alone version of CORINA is commercially available from Molecular Networks GmbH. For further information please visit Molecular Networks GmbH at http://www.mol-net.de or contact Molecular Networks GmbH at info@mol-net.de

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