Informatics
The informatics group at SRMLSC has a broad range of capabilities for data handling, data storage, data analysis and data mining operations involved in high throughput screening campaigns.
The center has implemented ActivityBase (ID-BS) as the central screening database and UNIFlow (UNIConnect) as the Laboratory Information Management System.
The capabilities provided by these two major systems include:
- Chemical registration
- Chemical inventory tracking
- Sample and plate tracking
- Automation and control of robotic processes
- Automation of assay protocols
- Quality control
- Automated screening data capture
- Statistical assay results validation
- Robust querying and reporting
In addition, the center has a broad range of tools and capabilities to analyze HTS screening data and extract Structure-activity relationship (SAR) information useful for hit follow-up and probe optimizations.
Some of the capabilities include:
- Clustering
- In Silico profiling
- Ligand-based alignment and pharmacophore modeling
- Ligand-based quantitative SAR development
- Structure-based docking and scoring
- Similarity-Diversity analyses
- Designing and enumerating virtual libraries
- Pharmacophore-based and Docking-based virtual screening
The software tools available for performing these analyses include:
- Pipeline Pilot from SciTegic
- SYBYL suite of programs from Tripos
- Insight II and Cerius2 suite of programs from Accelrys
- ChemTree from Golden Helix
