Spectrophores™
Spectrophores™ are Silicos' proprietary screening technology which converts three-dimensional molecular property data into one-dimensional spectra. Typical characteristics that can be converted include electrostatic potentials, molecular shape, lipophilicity, hardness and softness potentials. The computation of Spectrophores™ is independent of the position and orientation of a molecule and this allows to easily compare Spectrophores™ of different molecules.
In the following figure an example of the shape Spectrophores™ of three different molecules (apomorphine, codeine and morphine) is shown. The Spectrophores™ of codeine (blue) and morphine (red), two molecules having a similar shape, are almost identical while the Spectrophore™ of apomorphine (cyan) is clearly different.
Molecules with similar three-dimensional properties and shape, and therefore also similar biological activities, always have similar Spectrophores™, and as a result this technique is very powerful as a tool to investigate the similarity of molecules and can be applied as a screening tool for molecular databases, virtual screening, and databse characterisations. Furthermore, Spectrophores™ can be computed rapidly allowing screening of millions of molecules in less than a day.
Advantages
- Spectrophores™ can realistically compute ligand-protein interactions based on aforementioned molecular descriptors.
- Spectrophores™ can be applied in both a ligand- or target-based setting.
- Spectrophores™ can distinguish, if needed, between the different enantiomers of stereo-selective compounds.
- Spectrophores™ can be computed very fast.
Fact Sheets