software for cheminformatics

Applications: Lead discovery and optimization.

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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