Postdoc: AI/ML Cheminformatics for Drug Discovery

Office of Intramural Training & Education; Bethesda (MD); On-site; USD 60,000 - 75,000; Full time

Job summary

NCATS, the NIH National Center for Advancing Translational Sciences, Bethesda, MD and surrounding area, seeks a computational chemist/cheminformatics postdoctoral fellow to work at the interface of AI/ML, HTS, and therapeutic discovery.

The selected fellow will join the Therapeutic Development Branch, collaborating with Wei Zheng and Min Shen, and will apply AI/ML, docking, dynamics, and virtual screening to design and develop new therapeutic agents.

Qualifications

• Ph.D. in computational chemistry, cheminformatics, computer science, data science, bioengineering, pharmacology or related discipline.

Responsibilities

• Develop and implement AI/ML models to predict compound activity and properties relevant to drug discovery.
• Conduct structure-based and ligand-based drug design studies to identify novel bioactive compounds.
• Apply molecular docking, molecular dynamics and free-energy calculations to assess binding and stability.
• Perform virtual screening of large chemical libraries for prospective testing.
• Analyze HTS and SAR data to guide hit prioritization.
• Collaborate with experimental scientists to guide synthesis and biological testing.
• Present findings in meetings and at conferences; contribute to publications.

Skills

AI/ML models

Python

Data-driven research

Drug design

QSAR modeling

Education

PhD in computational chemistry/cheminformatics/computer science

Tools

Molecular docking

Molecular dynamics

Virtual screening

Python

Job description

NCATS, the NIH National Center for Advancing Translational Sciences, Bethesda, MD and surrounding area, seeks a computational chemist/cheminformatics postdoctoral fellow to work at the interface of AI/ML, HTS, and therapeutic discovery.

The selected fellow will join the Therapeutic Development Branch, collaborating with Wei Zheng and Min Shen, and will apply AI/ML, docking, dynamics, and virtual screening to design and develop new therapeutic agents.