Pharmacophore Database

High Quality Pharmacophore Collection for Activity Profiling

The Inte:Ligand Pharmacophore database (HypoDB ready to use in DiscoveryStudio format and in the PipelinePilot environment) is a tool that allows to rapidly and transparently derive a ligand profile from compound structures in a fully automated and convenient way.

Inte:Ligand’s Pharmacophore Database is a high-quality collection of chemical feature-based 3D pharmacophores. It is based on several 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. Metadata for each entry is provided covering information about medical indication, therapeutic class, target protein, interaction site, bio-active ligands, and literature references.

Currently, more than 2500 pharmacophore models are available for parallel virtual screening. They cover 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 as well as antitargets such as hERG, and members of the cytochrome P450 family.

Support for the Catalyst(tm) and DiscoveryStudio/PipelinePilot environment guarantee a seamless integration into existing standard workflows.

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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
• Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models T. M. Steindl, D. Schuster, C. Laggner, K. Chuang, R. Hoffmann, T. Langer J. Chem. Inf. Model., 47, 563-571 (2007)
  DOI 10.1021/ci600321m
• 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