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LigandScout is a software tool that allows to model 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. for the prediction of biological activity of novel HIV reverse transcriptase inhibitors. ==See also== Other software tools which help to model pharmacophore include: *Software for molecular mechanics modeling *(Molecular Operating Environment ) (MOE) — by the Chemical Computing Group *(Phase ) — by (Schrödinger ) *(Discovery Studio ) — by Accelrys *(SYBYL-X ) — by Tripos 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「LigandScout」の詳細全文を読む スポンサード リンク
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