Small Molecule Modeling and Simulation

SYBYL Provides the Tools for Modeling

Modeling the 3-dimensional structure of candidate molecules is a pre-requisite to many drug design activities. SYBYL-X provides tools for small molecule modeling and simulation. It allows researchers to perform critical tasks such as hit or lead expansion, lead or scaffold hopping. SYBYL-X also supports crucial ligand-based design tasks, like structure-activity relationship modeling, pharmacophore hypothesis generation, molecular alignment, and ADME prediction.

SYBYL-X users can:

  • Translate 2D chemical structures into 3-dimensional models to gain insight into the conformational and energetic properties of small molecule drug candidates
  • Utilize ligand-based cheminformatics tools to perform hit or lead expansion and identify interesting analogs of lead compounds for further testing
  • Organize and analyze molecular structures and their associated properties
  • Perform ligand-based virtual screening to identify lead or scaffold hops, or to identify new intellectual property that may have more desirable ADME or physical properties
  • Use pharmacophore hypothesis generation and molecular alignment tools when a drug target’s structure isn’t known to deduce spatial requirements for drug binding and test new ideas to see
  • Screen a database to identify structures which fulfill the requirement of drug recognition
  • Predict relevant pharmacological, ADME, or physical properties based on available SAR data
  • Visualize structure-activity trends

Learn more about the SYBYL-X Suite:

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