Senior ML/AI Cheminformatics Scientist
Core
Develop and deploy machine learning models for molecular property prediction to enable efficient compound prioritization and accelerated drug discovery in small-molecule programs.
Role type
Senior IC cheminformatics data scientist (drug discovery)
Builds
Computational models and workflows for hit-to-lead and lead optimization stages
Domain
Pharmaceutical industry + cheminformatics/AI
Deliverable
production ML models
Required skills
Python, cheminformatics libraries (RDKit, OpenEye, DeepChem), molecular fingerprints/descriptors, SAR model-building (SciKit-Learn, Torch), statistical evaluation, Git
Preferred skills
Data pipeline orchestration (DAGs, Airflow, Kubeflow), SQL/NoSQL databases, MLOps tools (MLFlow, Neptune, SageMaker)
Technologies
RDKit, OpenEye, DeepChem, SciKit-Learn, Torch, Git, Airflow, Kubeflow, MLFlow, Neptune, SageMaker
Responsibilities
Develop cheminformatics algorithms for molecular modeling and virtual screening; Process and analyze chemical/biological datasets for ADMET properties; Optimize data pipelines for chemical structure processing; Collaborate on integrating computational approaches into discovery workflows; Maintain data integrity and documentation for QSAR AI/ML models
Seniority
Senior, hands-on IC