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Tripos Sybyl-X

eagle-i ID


Resource Type

  1. Software


  1. Resource Description
    "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."
  2. Contact
    Mottamal, Madhu, Ph.D.
  3. Manufacturer
    Tripos, L.P.
  4. Used by
    RCMI Molecular Structure and Modeling Core
  5. Website(s)
  6. Related Technique
    Computational modeling technique
  7. Software license
    Proprietary commercial software license
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The eagle-i Consortium is supported by NIH Grant #5U24RR029825-02 / Copyright 2016