University of Texas MD Anderson Cancer Center
Houston, Texas
Closing date
Apr 1, 2023

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Health Sciences
Organization Type

Job Details

We seek a talented, energetic, and collaborative cheminformatician to conduct both routine and novel analyses as part of our flagship platform A 3 D 3 a: Adaptive, AI-augmented, Drug Discovery and Development. With experience in chemical fingerprinting and other chemical representations, machine learning models, the Cheminformatician will contribute to the discovery of novel cancer therapeutics as part of A 3 D 3 a.

Led by Prof. Bissan Al-Lazikani, Director of Therapeutics Data Science, the intelligent and ever-learning A3D3a platform is part of the new initiative in Therapeutics Data Science and part of our ambitious Institute for Data Science in Oncology at MD Anderson. A3D3a will accelerate the discovery and impact of novel therapies for cancer by enabling novel opportunities for optimized therapies for patients with a focus on rare and hard-to-treat cancers through the development of novel machine learning and AI technologies.

Central to this vision, the Cheminformatician will execute standard cheminformatics analysis pipelines and, collaboratively with senior scientists, develop innovative data science approaches to nominate small molecules and other agents for experimental testing. Additionally, physics-based modeling will also compliment informatics-based efforts. The preferred candidate should have at least a MSc in Chemistry, Bioinformatics, Physics, Mathematics, Computer Science, or a related field. A strong background in computational modeling and a willingness to learn new approaches is critical to this role.

  • Standardize molecular representations using established pipelines and iteratively improve pipelines collaboratively with co-workers
  • Build libraries of small molecules and other compounds upon which machine learning models will be built
  • Prepare protein and other target structures and homology models for molecular dynamics and docking
  • Document work thoroughly
  • Produce output for scientific publications and contribute to said publications
  • Present results at multidisciplinary project meetings as well as external meetings

  • Unix, Python or other scripting/programming languages
  • Cheminformatics libraries and tools (e.g. RDKit, DeepChem)
  • Proficiency with various chemical representations (3D, SMILES, Chemical Fingerprints). Familiarity with graph representations is a plus
  • Familiar with KNIME or comparable data science pipelining software
  • Experience with OpenMM, AMBER, Gaussian, or comparable tools
  • Experience with molecular visualization tools (i.e. PyMol, VMD)
  • Familiar with basic statistical testing

Required: Bachelor's degree in Biomedical Engineering, Electrical Engineering, Computer Engineering, Physics, Applied Mathematics, Science, Engineering, Computer Science, Statistics, Computational Biology, or related field.

Preferred: MSc or PhD in Chemistry, Bioinformatics, Physics, Mathematics, Computer sciences, or related field

Required: Three years experience in scientific software development/analysis. With Master's degree, one years experience required. With PhD, no experience required.

Preferred: Cheminformatics and computational experience with an advanced degree for 2+ years.

It is the policy of The University of Texas MD Anderson Cancer Center to provide equal employment opportunity without regard to race, color, religion, age, national origin, sex, gender, sexual orientation, gender identity/expression, disability, protected veteran status, genetic information, or any other basis protected by institutional policy or by federal, state or local laws unless such distinction is required by law.


The University of Texas MD Anderson Cancer Center in Houston is one of the world's most respected centers focused on cancer patient care, research, education and prevention. It was named the nation's No. 1 hospital for cancer care in U.S. News & World Report's 2023 rankings. It is one of the nation's original three comprehensive cancer centers designated by the National Cancer Institute.

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