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Overall aim : Chemical exposures and their health effects
Overall aim : Chemical exposures and their health effects
We focus on analyzing exposomics and metabolomics datasets in children's health, cancer, neurology and diabetes fields. We study how chemical exposures affect biological pathways in the human body and how those pathways can be linked with adverse phenotypes. We focus on chemical agents that have received high and medium priority by the National and International, governmental and research organizations.
Funding: We are supported by several NIH grants -
NIEHS Biomedical Knowledgebase - U24ES035386 (PIs Dinesh Barupal (contact) and Susan Teitelbaum)
NIEHS HHEAR program - U2CES026561 (PI Robert Wright), U2CES026555 (PI Susan Teitelbaum), U2CES030859 (PI Manish Arora)
NCATS CTSA - UL1TR004419 (PI Rosalind Wright)
NIEHS P30 - P30ES023515 (PI Robert Wright)
NIEHS R35 - R35ES030435 (PI Manish Arora)
NIEHS R01s - ES033688 (PI Dania Valvi), ES032831 (PI Doug Walker), ES035478 (MPI Allison Kupsco and Dinesh Barupal)
main Technology aims
main Technology aims
1) To develop, integrate and implement software and databases for advancing metabolomics data processing and analysis.
1) To develop, integrate and implement software and databases for advancing metabolomics data processing and analysis.
This workflow can be applied on any scale of data generated using a GCMS or LCMS techniques ( low and high both resolutions). These tools and databases use chem-informatics, quantum chemistry, machine learning and bioinformatics algorithms and approaches.
2) To prioritize chemicals using biomedical text mining and database fusion.
2) To prioritize chemicals using biomedical text mining and database fusion.
We mine PubMed abstracts and PMC full-text data with text mining methods and combine several chemical databases to prioritize chemicals for exposome contexts.
2) To develop tools for mapping, visualizing and interpreting dys-regulated metabolic networks in different biological contexts.
2) To develop tools for mapping, visualizing and interpreting dys-regulated metabolic networks in different biological contexts.
Using biochemical and chemical relationships among chemicals, we map metabolic networks which can be used for identifying dys-regulated metabolic pathways and modules.
Computing Infrastructure
NVIDIA Node with 4 A100 GPUs
NVIDIA Node with 2 H100 GPUs
10 CPU nodes (overall 300 cores, 100TB storage)
Access to Mount Sinai Minerva HPC with 190 H100 GPUs and 30K CPU cores.
Commercial Software : TeraChem, NIST2023
Open-source/Free software : OpenSearch, DiffDock, Amber24, QUICK, QCxMS, ChemProp
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