iChemDesign is a novel, easy to use, and the first iPhone app utilized for fast generation of virtual 3D chemical libraries or databases that can be used for Drug Design Research in the biotech and pharmaceutical Industry. The apps Simplistic protocol involves:
Select Drug Scaffold -> Select R-Groups -> Run (Create Database)
The output database ( in "smiles-like" format) can be exported to most major computational chemistry software for further 3D visualization, usage (docking) and analysis. This app allows the user to create virtual drug-design databases anywhere, anytime and with the power and convenience of the iPhone platform.
- large scaffold selection.
- scaffolds can be modified by adding linker fragments.
- large substituent selection.
- unfavorable and non-sense bond types are automatically filtered out.
- optional property filter button.
- email button automatically attaches virtual library file and is ready for export.