software for cheminformatics

Applications: Lead discovery and optimization.

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CORINA classic

A fast and powerful 3D structure generator for small and medium-sized, typically drug-like molecules. The perfect application to convert large chemical datasets and databases.

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CORINA Symphony

A cheminformatics application to manage, manipulate and profile molecular data sets for in silico discovery and optimization experiments.

Features & Functionality
 

  • Generates a single, high-quality and low-energy conformation (default)

    • Optionally generates multiple conformations for ring systems (up to 9 ring atoms)

  • Properly processes stereochemical information

    • Tetrahedral centers, cis/trans double bonds and atropisomerism (if coded in input structure)

    • Optionally generates stereoisomers 

    • Handles and optionally enumerates SD V3000 stereochemical representations

  • ​Includes optional structure clean-up and standardization features

    • Canonicalizes structures internally to ensure atom numbering-independent conformations

    • Removes small fragments in records, such as solvents or counterions

    • Neutralizes formal charges

    • Adds implicit hydrogen atoms

    • Re-assignement of atom types

    • Orientation according to moments of inertia

  • ​Handles a broad range of organic chemistry and even organometallic compounds with atoms with a coordination number of up to 6

  • Reproduces experimentally determined X-ray structures and generates close-contact free conformations shown on a dataset of over 21,000 X-ray structures

    • ​About 35% of the generated 3D models have an RMS deviation of ≤ 0.5 Å to X-ray geometries

    • More than 98% of the generated 3D models have a close contact ratio of ≥ 0.8

  • Processes the NCI Open Database (version May 2012) with 265,242 small to medium-sized molecules in approximately 10 minutes on a 64 bit Linux workstation with a conversion rate of 99.6%

CORINA Symphony combines the unique features of CORINA Classic for structure standardization, clean-up and 3D model generation with powerful and fast methods for structure representation and descriptor and property calculation including the effective chemotype profiling approach known from the ChemoTyper application.

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Furthermore, CORINA Symphony provides means to store, manage and manipulate chemical data sets along with chemical, biological or physicochemical properties in a robust and efficient database backend.

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Features & Functionality
 

  • Applicable to a broad range of chemical compound classes

  • Workflow-based and interactive processing of chemical data sets

    • CORINA Clean/3D workflow for structure clean-up and standardization and 3D generation

    • CORINA Descriptors workflow for calculation of descriptors, properties and chemotypes profiles

  • Fast and reliable conversion of molecules into uniform descriptors encoding structural and physicochemical features and fingerprints

    • Provides global molecular, shape and size-related descriptors, surface-based properties and EMPIRE quantum-mechanical parameters NEW (optional)

    • Houses the ToxPrint chemotypes library containing over 700 chemotypes for profiling, grouping and categorizing chemical compounds

  • Database backend to efficiently store and manage chemical and associated data

  • Table view for data set inspection and manipulation with editable table cells and copy&paste functionality into external spreadsheet applications

  • Support of standard chemical (e.g., SD or SMILES) and table file formats (e.g., TSV or CSV) for import and export