Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting.
Thierry HanserFabian P. SteinmetzJeffrey PlanteFriedrich RippmannMireille KrierPublished in: J. Cheminformatics (2019)
Keyphrases
- drug design
- data sources
- protein structure prediction
- quantitative structure activity
- drug discovery
- data integration
- data model
- protein protein interactions
- data warehouse
- real world
- databases
- essential proteins
- statistical analysis
- parameter estimation
- database
- data acquisition
- sar images
- biological data
- data mining
- data sets