CORINA Symphony - Managing and Profiling Molecular Datasets

CORINA SYMPHONY

CORINA Symphony is a cheminformatics application to manage, manipulate and profile molecular data sets for in silico discovery and optimization experiments.

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 [1],[2].

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.

References

[1] Yang C, Tarkhov A, Marusczyk J, Bienfait B, Gasteiger J, Kleinoeder T, Magdziarz T, Sacher O, Schwoebel J, Schwab CH, Terfloth L, Arvidson KB, Richard AM, Worth AP, Rathman JF. A Novel new publicly available chemical query method to support representations of chemotypes and reactions for toxicity data-mining and modeling. J. Chem. Inf. Model. 2015, 55, 510-528.
[2] Richard AM, Judson RS, Houck KA, Grulke CM, Volarath P, Thillainadarajah I, Yang C, Rathman JF, Martin MT, Wambaugh JF, Knudsen TB, Kancherla J, Mansouri K, Patlewicz GY, Williams AJ, Little SB, Crofton KM, Thomas RS. The ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology. Chem. Res. Toxicol. 2016, 29, 1225-1251.

Features & Functionalities

  • 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) [3]
    • 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

User Interface

  • Convenient, intuitive and user-friendly graphical user interface
  • Optional batch mode execution
  • Interface for integration into internal IT environments and workflows

Screenshots

CORINA Symphony Data Manager

screenshot CORINA Symphony Data Manager

CORINA Symphony Clean/3D (detection of duplicates)

screenshot CORINA Symphony Workflow Detection of Duplicates

System Requirements

  • Microsoft Windows 7/8/10 (win32)

References

[3] Semi-empirical molecular orbital program EMPIRE by Cepos InSilico GmbH, Erlangen, Germany.

Additional Info

Downloadable PDFs

Slide Show

CORINA Symphony - Managing and Profiling Molecular Data Sets

Evaluation

A demo version of CORINA Symphony is available on request free of charge. Please
contact us preferentially by e-mail to request an evaluation version.