iChemDesign
免費
1.3for iPhone, iPad and more
Age Rating
iChemDesign 螢幕截圖
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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最新版本1.3更新日誌
Last updated on 2017年01月20日
歷史版本
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.
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Version History
1.3
2017年01月20日
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
2016年02月24日
- 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
2016年02月08日
- 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
2016年01月31日
iChemDesign FAQ
點擊此處瞭解如何在受限國家或地區下載iChemDesign。
以下為iChemDesign的最低配置要求。
iPhone
須使用 iOS 10.0 或以上版本。
iPad
須使用 iPadOS 10.0 或以上版本。
iPod touch
須使用 iOS 10.0 或以上版本。
iChemDesign支持英文