Informatics

Broadly, the goal of informatics is to transform raw numeric data obtained from large-scale experiments into actionable decisions in chemistry and biology. Given the wide range of science carried out at NCATS, the Center’s informatics team applies techniques from a broad array of disciplines, including cheminformatics, bioinformatics, computational biology and chemistry, to enable experimental decision making. Key to these activities is the development of algorithms and software to disseminate research results to the broader community. NCATS’ informatics scientists also form collaborative relationships with other investigators to develop robust assay designs and analytics. Additionally, they develop chemical libraries, such as the NCATS Pharmaceutical Collection and a broader collection of drug-like compounds.

NCATS’ informatics activities are focused into two areas. The first involves day-to-day support of data analysis for early discovery research projects. The second area consists of research and development of novel analysis methodologies of translational research data and studying the process of how scientists translate novel discoveries into new medicines.

Capabilities

General informatics capabilities include:

  • Cheminformatics and computational chemistry
  • Bioinformatics and genetic analysis
  • Mathematical and statistical modeling
  • Scientific software development

NCATS experts tackle a wide variety of translational research tasks. The informatics team collaborates closely with experimentalists to develop robust assay designs and analytics. They perform ligand- and protein structure-related modeling tasks, ranging from quantitative structure-activity relationship modeling to docking and molecular dynamics simulations. The team also supports bioinformatics analyses to probe pathophysiology, develop new response biomarkers and analyze sequencing data.

In addition to scientific tasks, the informatics team develops software for a variety of scientific applications, including compound registration, scientific data management, and high-throughput screening operations. The team also supports the back-end databases and services on which many tools and applications depend.

Informatics and Quantitative High-Throughput Screening (qHTS)

NCATS’ qHTS technology directly depends on the informatics team’s computational infrastructure to convert measured responses from millions of microtiter plate wells to dose-response curves, enabling the identification of active and inactive compounds. Given that a screen can generate results for more than 400,000 compounds, the informatics team has developed an efficient grid-based curve-fitting algorithm that has been shown to outperform R and Excel in model fitting tests. A stand-alone version of the code also is available. Currently, NCATS’ back-end databases host upwards of 60 million dose-response curves.

Resources

Software and tools include:

Experts