iChemDesign
Free
1.3for iPhone, iPad and more
Age Rating
iChemDesign Screenshots
About iChemDesign
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.
Key Features:
- 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.
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.
Key Features:
- 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.
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What's New in the Latest Version 1.3
Last updated on Jan 20, 2017
Old Versions
This app has been updated by Apple to display the Apple Watch app icon.
1. Works with Xcode 8.2.1, iOS 10 and swift 3
2. Corrected some smiles string errors in output.
3. Graphs are now generated using the CorePlot method.
1. Works with Xcode 8.2.1, iOS 10 and swift 3
2. Corrected some smiles string errors in output.
3. Graphs are now generated using the CorePlot method.
Show More
Version History
1.3
Jan 20, 2017
This app has been updated by Apple to display the Apple Watch app icon.
1. Works with Xcode 8.2.1, iOS 10 and swift 3
2. Corrected some smiles string errors in output.
3. Graphs are now generated using the CorePlot method.
1. Works with Xcode 8.2.1, iOS 10 and swift 3
2. Corrected some smiles string errors in output.
3. Graphs are now generated using the CorePlot method.
1.2
Feb 24, 2016
- New Logo
- Increased chemical fragment building blocks by 30%
- Fixed bug in ring-system labeling
- Increased chemical fragment building blocks by 30%
- Fixed bug in ring-system labeling
1.1
Feb 8, 2016
- reset drug filter cutoff values MW = 600 and PSA = 220
- fixed bug in duplicate linker selection
- improve text window messages in the 'Input Table' page.
- added additional generic scaffolds groups into the scaffold db.
- improved graphic labels for halogen substituents in substituents page.
- improved warning messages for large calculations
- fixed bug in duplicate linker selection
- improve text window messages in the 'Input Table' page.
- added additional generic scaffolds groups into the scaffold db.
- improved graphic labels for halogen substituents in substituents page.
- improved warning messages for large calculations
1.0
Jan 31, 2016
iChemDesign FAQ
Click here to learn how to download iChemDesign in restricted country or region.
Check the following list to see the minimum requirements of iChemDesign.
iPhone
Requires iOS 10.0 or later.
iPad
Requires iPadOS 10.0 or later.
iPod touch
Requires iOS 10.0 or later.
iChemDesign supports English
