4.4.3
/ January 21, 2020; 4 years ago (2020-01-21)
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.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]
^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.
^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.
^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.
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