SYBYL-X:  Cheminformatics

During hit and lead expansion, researchers want to quickly explore SAR around key hit/lead compounds. 2D similarity and substructure searching capabilities help researchers find additional, untested compounds to develop SAR and identify analogs with improved properties.

SAR visualization tools allow researchers to quickly make decisions on what variation has been explored and what variation will be most productive in beginning the lead optimization process.

During lead hopping and scaffold hopping, researchers can identify novel structures, scaffolds, or R-groups with similar shape and/or pharmcophoric features that have an improved chance of showing the desired biological activity.

Using SYBYL-X, you can:

• Interpret and translate 2D chemical structures into accurate 3-dimensional models and understand 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 data
• Perform Ligand-based virtual screening to identify lead or scaffold hops, to identify new intellectual property that may have more desirable ADME or physical properties

SYBYL-X Core Technologies: UNITY, Concord, Confort, StereoPlex, Distill