SYBYL-X:  Macromolecular Modeling and Simulation

Understanding and modeling the static and dynamic 3D structural properties of biological macromolecules is an important basis for structure based design activities and can uncover likely biological functions.   SYBYL-X applies homolog recognition, structure and function prediction from sequence, ligand binding site analysis, and 3D modeling techniques in workflow-centric applications that address critical structural biology design tasks, such as macromolecular modeling and bioinformatic analysis.

SYBYL-X’s structure-based virtual screening capabilities allow researchers interested in lead identification to identify promising lead candidates that interact with a receptor of interest from databases of in-house or commercially available compounds and perform critical tasks such as lead or scaffold hopping utilizing the knowledge of the receptor’s structure.

SYBYL-X’s macromolecular modeling and simulation capabilities enable researchers interested in lead optimization to understand and rationalize a drug's interactions with its receptor, to identify potential new binding interactions that will provide ‘step jumps’ in potency, or to identify options for improving ADME or physical properties without disrupting key receptor interactions. With SYBYL-X’s Surflex-Dock, lead optimization scientists can use SAR information to improve scoring and customize scoring for the target of interest.

Using SYBYL-X, you can:

• Go from sequence to accurate 3D models – the basis of further structure based design activities
• Assess receptor flexibility and its impact on ligand recognition or receptor activation
• Use protein-ligand docking to understand and rationalize potential drug interactions with its receptor, identify potential new binding interactions that will provide ‘step jumps’ in potency, or identify options for improving ADME or physical properties without disrupting key receptor interactions using SYBYL-X’s ligand docking capabilities
• Utilize information on the structure of your receptor to perform lead hopping or scaffold hopping
• Design fragment collections to perform virtual screening of fragment libraries, and once interesting fragments are identified, to elaborate the fragment into structures or design a library of structures that will fit to a receptor cavity

SYBYL-X Core Technologies: Biopolymer, Advanced Protein Modeling