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Pharmacophore Database

3D Pharmacophore Collection

The Inte:Ligand Pharmacophore ActivityProfiler is a tool that allows to rapidly and transparently derive ligand profiles from compound structures in a fully automated and convenient way, using the PharmacophoreDB as a scientifically proven basis.

Inte:Ligandís Pharmacophore Database is a high-quality collection of chemical feature-based 3D pharmacophores. It is based on many years of experience in pharmacophore creation and has been assembled manually and quality checked carefully. The database contains models derived from protein-ligand 3D complex structures as well as from structure data about small bio-active organic molecules.

Currently, more than 10000 pharmacophore models are available. They cover approximately 300 unique clinically relevant pharmacological targets originating from major therapeutical classes, such as antiinfectives, cardiovascular, endocrine, gastrointestinal, immunologic, metabolic, neurologic, oncolytic, renal-urologic, and respiratory agents.

Integration into the Knime workflow environment allows for a seamless usage within drug discovery processes.


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References:

  • Parallel Screening: A Novel Concept in Pharmacophore Modelling and Virtual Screening T. M. Steindl, D. Schuster, C. Laggner, T. Langer J. Chem. Inf. Model., 46, 2146-2157 (2006)
    DOI 10.1021/ci6002043
  • High Throughput Structure-based Pharmacophore Modeling as A Basis for Successful Parallel Virtual Screening T. M. Steindl, D. Schuster, G. Wolber, C. Laggner, T. Langer J. Comput. Aided Mol. Des., 20, 703-715 (2006)
    DOI 10.1007/s10822-006-9066-y
  • Pharmacophore Modeling and Parallel Screening for PPAR Ligands P. Markt, D. Schuster, J. Kirchmair, C. Laggner, T. Langer J. Comput. Aided Mol. Des. 21, 575-590 (2007)
    DOI 10.1007/s10822-007-9140-0

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