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.
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.
Software and tools include:
- NCATS Pharmaceutical Collection (NPC) Browser
Provides access to NPC compounds, offering searching and exporting capabilities.
- NCATS Chemical Genomics Center CurveFit
A public, open-source version of the informatics team’s curve-fitting software, which automatically fits and classifies thousands of dose-response curves.
- NCATS Predictor
Offers the scientific community a tool for virtual screening of drug-like compounds to find desirable biological profiles and help optimize investigational compounds.
- Global Ingredient Archival System (ginas)
A registration system that makes it easier for regulators and other stakeholders to exchange information about the ingredients in medicinal products.
A user interface to the Knowledge Management Center for the Illuminating the Druggable Genome (IDG) program.
- Biomedical Data Translator
Organizing comprehensive access to biomedical research data, including objective signs and symptoms of disease, drug effects, and intervening types of biological data relevant to understanding pathophysiology.
- NCATS Inxight: Drugs
Online portal that aggregates reliable, curated drug development data from multiple existing sources, all in one place.