LigandScout

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LigandScout
Developer(s)Inte:Ligand GmbH
Initial release2005; 17 years ago (2005)
Stable release
4.0 / 2016; 6 years ago (2016)
Operating systemWindows, Mac OS X, Linux
Platformx86, x86-64
Available inEnglish
TypeMolecular modelling and design
LicenseProprietary commercial software
Websitewww.inteligand.com/ligandscout

LigandScout is computer software that allows creating three-dimensional (3D) pharmacophore models from structural data of macromolecule–ligand complexes, or from training and test sets of organic molecules. It incorporates a complete definition of 3D chemical features (such as hydrogen bond donors, acceptors, lipophilic areas, positively and negatively ionizable chemical groups) that describe the interaction of a bound small organic molecule (ligand) and the surrounding binding site of the macromolecule.[1] These pharmacophores can be overlaid and superimposed using a pattern-matching based alignment algorithm[2] that is solely based on pharmacophoric feature points instead of chemical structure. From such an overlay, shared features can be interpolated to create a so-called shared-feature pharmacophore that shares all common interactions of several binding sites/ligands or extended to create a so-called merged-feature pharmacophore. The software has been successfully used to predict new lead structures in drug design, e.g., predicting biological activity of novel human immunodeficiency virus (HIV) reverse transcriptase inhibitors.[3]

Similar tools[]

Other software tools which help to model pharmacophores include:

See also[]

References[]

  1. ^ Wolber G, Langer T (2005). "LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters". J Chem Inf Model. 45 (1): 160–169. doi:10.1021/ci049885e. PMID 15667141.
  2. ^ Wolber G, Dornhofer AA, Langer T (2007). "Efficient overlay of small organic molecules using 3D pharmacophores". J Comput Aided Mol Des. 20 (12): 773–788. doi:10.1007/s10822-006-9078-7. PMID 17051340. S2CID 31986330.
  3. ^ Barreca ML, De Luca L, Iraci N, Rao A, Ferro S, Maga G, Chimirri A (2007). "Structure-based pharmacophore identification of new chemical scaffolds as non-nucleoside reverse transcriptase inhibitors". J Chem Inf Model. 47 (2): 557–562. doi:10.1021/ci600320q. PMID 17274611.
  4. ^ Molecular Operating Environment
  5. ^ Phase Archived 2013-05-14 at the Wayback Machine
  6. ^ Discovery Studio
  7. ^ SYBYL-X Archived 2010-10-19 at the Wayback Machine

Further reading[]

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