Cheminformatics

SYBYL’s Cheminformatics Enable Rapid Decision Making

A successful drug candidate must satisfy a number of criteria: adequate potency and selectivity, as well as acceptable ADME, physical, and safety properties. Computer aided drug design tools can help discovery research teams in a number of ways. Multi-criteria data analysis tools enable rapid decision making. During hit and lead expansion, they help researchers quickly explore SAR around key hit/lead compounds and find additional, untested analogs to develop SAR and identify analogs with improved properties. SAR visualization tools allow researchers to quickly make decisions on what variation has been explored, to explore activity cliffs and identify what the optimal variants for lead optimization. SYBYL-X supports both multi-criteria data analysis and SAR visualization.

SYBYL-X users can:

  • Integrate chemical and biological data from multiple sources
  • Compute a wide variety of molecular properties
  • Filter out undesirable structures
  • Identify duplicate structures in dataset
  • Enumerate or standardize ionization/tautomeric state, enumerate unknown stereochemical isomers, convert from 2D to 3D
  • Use structure similarity maps to visualize clusters of chemotypes and activity/selectivity islands and cliffs
  • Perform hit or lead expansion and identify interesting analogs of lead compounds for further testing
  • Identify the common substructural elements among a set of structures

Learn more about the SYBYL-X Suite:

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