Institute Research Investigator Cheminformatics

University of Texas MD Anderson Cancer Center
Houston, Texas
Closing date
May 31, 2022

View more

Health Sciences
Organization Type

Within The University of Texas MD Anderson Cancer Center lies a powerful engine driving the future of new targeted, immune- and cell-based therapies: the Therapeutics Discovery Division. Therapeutics Discovery eliminates the bottlenecks that hamper traditional drug discovery, with a multidisciplinary team of dedicated researchers, doctors, drug developers and scientific experts working together to develop small-molecule drugs, biologics and cellular therapies. Our unique structure and collaborative approach allow the team to work with agility, bringing novel medicines from concept to clinic quickly and efficiently - all under the same roof.

The Therapeutics Discovery Division is built around four platforms: The Institute for Applied Cancer Science (IACS), ORBIT (Oncology Research for Biologics and Immunotherapy Translation), TRACTION (Translational Research to Advance Therapeutics and Innovation in Oncology) and the Neurodegeneration Consortium.

The IACS platform is focused on discovering and developing the next generation of small-molecule targeted therapies, driven by the needs we see in our patients. The team aligns world-class drug discovery and development research with the science and clinical care for which MD Anderson is known. We work in a fast-paced, milestone-driven environment with a focus on team science and interdisciplinary research. Our unique approach has created a biotech-like engine within the walls of the nation's leading cancer center to bring life-saving medicines to our patients more quickly and effectively. This model already has achieved results, with multiple programs currently in clinical and late-stage preclinical development.

The Institute Research Investigator in the structural chemistry group of the Institute for Applied Cancer Science (IACS) participates in cross-functional research to advance our drug discovery projects from early exploratory efforts through lead optimization, ultimately delivering therapeutic agents of benefit to patients.

As part of the IACS team, the Institute Research Investigator will build and apply quantitative models to optimize properties of candidate drug molecules, deploy advanced tools for data analysis of physicochemical properties and assay data, and manage a variety of data sources.

By joining the Therapeutics Discovery Division, you have the opportunity to use your talents to make a direct impact on the lives of our patients. We are seeking a highly motivated and collaborative individual to become a part of our team. Ideal candidates will be familiar with the drug discovery process, have experience working with relational databases, and have applied machine learning techniques to solving multi-parameter optimization problems.

Key Functions
  1. Apply and develop cutting edge cheminformatics tools, methodologies, and data workflows to enable advancement of Institute projects through leadership and experimental activities. Analyze physicochemical and assay data generated by various studies and leverage results for the data-driven design of future studies.
  2. Work in close collaboration with cross-functional drug discovery project teams by deploying modern cheminformatics and data analysis capabilities.
  3. Establish ML/DL models for property and activity prediction, build data mining workflows for analyzing large datasets, and elucidate structure-activity relationships from assay data.
  4. Manage chemical databases and coordinate desktop access for IACS scientists and deploy modern cheminformatics tools to project teams.
  5. Develop methods for efficiently capturing and analyzing data from high-throughput (HTS), DNA encoded library (DEL), automated ligand identification system (ALIS), and fragment-based screens.
  6. Engage screening scientists and structural biologists to identify and implement solutions for tracking of data and automation of processes to improve productivity.
  7. Proactively identify, evaluate, and internalize promising commercial and open source cheminformatics tools to support drug discovery efforts across IACS.
  8. Communicate data analysis results to a broad scientific audience from diverse disciplines.
  9. Employ safe lab practices and maintain research records/laboratory notes.


Required: Bachelor's degree in chemistry, physics, computer science, biology, biochemistry, bioinformatics, cheminformatics, or related field.

Preferred: PhD in one of the natural sciences or related field or Medical degree.


Required: Six years of relevant research experience. With Master's degree, four years of required experience. With a PhD in a natural science or Medical degree, no experience required.

Preferred: Experience in a pharma or biotech company, or a strong publication record demonstrating the application of cheminformatics to problems of pharmaceutical interest. Programming proficiency in a low-level language (eg. C/C++, Java) and scripting competency (eg. Python). Excellent communication, writing, and organizational skills. Experience with any of the following:
  • creation, management, and usage of a relational database management system (RDBMS) in the context of chemical information
  • chemistry-aware data visualization and analysis tools (eg. SpotFire, Vortex, DataWarrior)
  • scientific workflow tools (eg. Pipeline Pilot, KNIME)
  • scientific and machine learning libraries (eg. Scikit-learn, PyTorch, TensorFlow)
  • building applications using cheminformatics toolkits (eg. RDKit, OpenEye)
  • commercial computational chemistry software packages (eg. MOE, Schrodinger)
  • cloud management (eg. AWS, Azure) and web technologies

Get job alerts

Create a job alert and receive personalized job recommendations straight to your inbox.

Create alert