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Molecular Modeling from Sequence through Lead Optimization 

Whether you need to find new lead candidates, optimize lead series, or perform other related life science experiments like modeling a protein structure, SYBYL®-X has solutions to move your discovery research forward.  With capabilities for small molecule modeling and simulation, macromolecular modeling and simulation, cheminformatics, lead identification, and lead optimization, all wrapped up in an easy to use, cost-effective interface, SYBYL-X has the tools and capabilities you need for molecular design.  

Additionally, the science offered by SYBYL-X provides unique, competitive advantages in a number of areas vital for today's successful discovery research:

  • 3D QSAR: use the power of industry leading CoMFA in a new way to generate novel ideas for R-groups – predict the level of biological activity or potency based on structure-activity data, not just yes/no activity predictions
  • Ligand-based virtual screening: search millions of compounds overnight — don’t miss hits because you only screened subsetted portions of your database
  • Cheminformatics: produce highly focused queries that avoid false positives using rich set of 3D queries; on-the-fly conformational searching means you only store a single conformation of your molecules, keeping database size small and very transportable
  • Docking:  custom tailor and fine-tune docking to a particular receptor site using information like SAR or known poses to improve rank ordering of ligands

Select areas of interest to you in the box below for more information, or get the SYBYL-X Brochure (639K) and check out the SYBYL-X System Requirements

  • SYBYL-X

Small Molecule Modeling and Simulation

SYBYL-X provides capabilities for crucial small molecular modeling and simulation, includng structure-activity relationship modeling, pharmacophore hypothesis generation, molecular alignment, conformational searching, ADME prediction and more.

Macromolecular Modeling and Simulation

SYBYL-X provides capabilities for key macromolecular modeling and simulation, such as homology modeling, sequence alignment, and other key tasks required to understand and model the static and dynamic 3D structural properties of proteins and other biological macromolecules.

Cheminformatics

SYBYL-X empowers users to extract meaningful information from the volumes of data generated by today's research methods. With core science and integrated applications to address critical tasks such as data mining and structure representation, SYBYL-X users can easily explore the chemical and biological data that is key to the success of drug discovery programs.

Lead Identification

SYBYL-X allows researchers to perform critical lead discovery tasks like hit and lead expansion, lead and scaffold hopping, and virtual screening, as well as to consider critical molecular properties or predicted ADME and physical properties early in the discovery process. Key ligand-based design tasks, like structure-activity relationship modeling, pharmacophore hypothesis generation, and molecular alignment, are included in SYBYL-X, as well as structure-based virtual screening to identify promising lead candidates that interact with a receptor of interest.

Lead Optimization

Using SYBYL-X, researchers can develop ligand-based and/or structure-based models that address the multiple criteria that must be considered in lead optimization. Users can predict he level of biological activity or potency based on structure-activity data, easily model multiple biological endpoints, understand and rationalize a drug’s interactions with its receptor to identify potential new binding interactions that will provide ‘step jumps’ in potency, and much more.