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Structure based drug design

Structure based drug design
Protein-ligand dockingModel validationConformational analysisProtein structure alignment and analysisAnalysis of protein-ligand interactionsPharmacophore generation and searching
CSD System      
ConQuest  Yes  Yes
IsoStar Yes  Yes 
Mercury  Yes   
Mogul YesYes   
GOLD Suite      
GOLDYes     
Life Sciences      
Relibase+   YesYes 
SuperStar    YesYes

Medicinal chemistry

Medicinal chemistry
VisualisationWeb-based browsing and searchingConformational preferences and geometry optimisationAssessment of protein-ligand interactionsScaffold replacement and fragment linking
CSD System     
ConQuest  Yes  
IsoStar   Yes 
MercuryYes Yes  
Mogul  Yes  
WebCSDYesYes   
CSD Solid Form Suite     
Solid Form Module    Yes
Life Sciences     
Relibase+YesYes Yes 
Partner Software     
CSD Linker Database    Yes
CSD ReCore Index    Yes

Pharmaceutical formulation and development

Pharmaceutical formulation and development
Stability assessmentPolymorphism riskCo-crystal designCounter ion slectionMorphology and structure predictionStructure solution from powder
CSD System      
IsoStarYes Yes   
MercuryYes   Yes 
CSD Solid Form Suite      
Solid Form ModuleYesYesYesYesYes 
Powder Diffraction      
DASH     Yes

Crystallography

Crystallography
Crystal structure visualisationStructure look-upStructure validationStorage of in-house structuresCreation of restraint data/ligand dictionariesStructure solution from powder
CSD System      
ConQuest Yes    
IsoStar  Yes   
MercuryYes     
Mogul  Yes Yes 
PreQuest   Yes  
WebCSD Yes    
Life Sciences      
Relibase+   Yes  
Free Software      
CellCheckCSD Yes    
enCIFer  Yes   
MercuryYes     
Powder Diffraction      
DASH     Yes

Research and education

Research and education
Molecular and crystal visualisationTeaching 3D structural chemistryChemical informatics and literature searchingCrystal engineeringData handling and analysisCrystal and molecular symmetry
CSD System      
ConQuest YesYesYes  
IsoStar Yes Yes  
MercuryYesYes YesYesYes
Mogul Yes    
WebCSDYesYesYes   
CSD Solid Form Suite      
Solid Form Module   Yes  
Free Software      
CSD Teaching DatabaseYesYes    
CSDSymmetry     Yes
MercuryYes     
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