SYBYL-X: Small Molecule Modeling and Simulation 
Understanding molecular properties, either computed or measured, is important to understanding many drug related pharmacological, physical, ADME, or toxicological properties, and accurately modeling the 3-dimensional structure of drug candidates is a pre-requisite to many drug design activities.
SYBYL-X provides industry proven tools for small molecule modeling and simulation, allowing researchers to perform critical tasks such as hit or lead expansion, lead or scaffold hopping, and to consider critical molecular properties or predicted ADME and physical properties early in the discovery process.
Key supporting capabilities in SYBYL-X include crucial ligand-based design tasks, like structure-activity relationship modeling, pharmacophore hypothesis generation, molecular alignment, and ADME prediction.
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 properties
- Perfom 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 structure of the drug's target isn't known to deduce spatial requirements for drug binding and test new ideas to see how they match to a set of lead drug candidates, or to 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
SYBYL-X Core Technologies: UNITY, Concord, Confort, StereoPlex, ProtoPlex, Advanced Computation, Surflex-Sim, GASP, GALAHAD, DISCOtech, Distill, Topomer Search, QSAR with CoMFA, Topomer CoMFA
Recommended à la carte add-ons: Volsurf+,