SYLVIA - Estimation of the Synthetic Accessibility of Organic Compounds

SYLVIA rapidly evaluates the ease of synthesis of organic compounds. SYLVIA can prioritize thousands of structures, e.g., generated by de novo design experiments or retrieved from large virtual compound libraries, according to their synthetic complexity.

Thus, SYLVIA bridges the areas of computer-aided molecular design, chemoinformatics and synthetic chemistry.

Features & Functionality

Features Description
Input file formats
  • SDfile (incl. Molfile), SMILES, CTX file
Output file formats
  • SDfile (incl. Molfile), CTX file
Properties
  • Synthetic accessibility score of organic compounds on a scale from 1 (straightforward synthesis) to 10 (complex and challenging synthesis) using:
    • Structure-based components:
      • Molecular graph complexity
      • Ring complexity
      • Stereochemical complexity
    • Starting material-based component: similarity to available chemicals
    • Reaction-based component: frequency analysis on the presence of strategic bonds that are extracted from reaction databases
    • Output of scores of all individual components contributing to the total synthetic accessibility score
Applicability
  • Broad range of organic chemistry
Extensibility
    New in version 1.4:

  • Generation and loading of customized starting material databases (extension or replacement of built-in starting material database)
    • Interactive GUI tool for database customization
    • Batch process tool for converting and generating large databases
  • Generation and loading of customized reaction center substructure databases (extension or replacement of built-in reaction center substructure database)
    • Interactive GUI tool for database customization
    • Batch process tool for converting and generating large databases
Speed
  • 0.25 s/cpd on a 2.0 GHz workstation (batch version)

User Interface

  • Command line interface supporting batch mode
  • Component for Accelrys Pipeline Pilot
  • Wizard-driven graphical user interface including
    • Visualization of chemical structures, synthetic accessibility scores and read-in information
    • Adjustable color-coding for low, medium and high synthetic accessibility scores
    • Options for sorting and filtering of compounds
    • Structure input via file or by a molecule editor
  • Database Manager for generation and importing of customized starting material and reaction center substructure databases

Screenshot

screenshot of SYLVIA

System Requirements

  • Microsoft Windows XP/7 (win32)
  • Linux Kernel 2.6.32 and higher (32 and 64 bit)

Additional Info

Downloadable PDFs

Evaluation Version

A demo version is available on request free of charge. Please register in our Download Area.