Developer(s) | Inte:Ligand GmbH |
---|---|
Initial release | 2005 |
Stable release | 4.4.3
/ January 21, 2020 |
Operating system | Windows, Mac OS X, Linux |
Platform | x86, x86-64 |
Available in | English |
Type | Molecular modelling and design |
License | Proprietary commercial software |
Website |
www |
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]
Other software tools which help to model pharmacophores include:
Developer(s) | Inte:Ligand GmbH |
---|---|
Initial release | 2005 |
Stable release | 4.4.3
/ January 21, 2020 |
Operating system | Windows, Mac OS X, Linux |
Platform | x86, x86-64 |
Available in | English |
Type | Molecular modelling and design |
License | Proprietary commercial software |
Website |
www |
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]
Other software tools which help to model pharmacophores include: