ligandscout 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. these pharmacophores can be overlaid and superimposed using a pattern-matching based alignment algorithm 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. ligandscoutdeveloper(s)inte:ligand gmbhinitial release2005 (2005)stable release4.4.3 / january 21, 2020 (2020-01-21) operating systemwindows, mac os x, linuxplatformx86, x86-64available inenglishtypemolecular modelling and designlicenseproprietary commercial softwarewebsitewww.inteligand.com/ligandscout similar tools other software tools which help to model pharmacophores include: molecular operating environment] (moe) – by the chemical computing group phase – by schrödinger discovery studio – by accelrys sybyl-x – by tripos pharao by silicos-it