Senior Scientist Computational Chemistry

Merck seeks a computational chemist and data scientist to join the Modeling and Informatics group in West Point, PA. The role combines early discovery project support with design and deployment of machine learning models to accelerate drug discovery through computational techniques and predictive analytics.

Responsibilities

• Serve as primary computational chemistry partner on discovery teams, designing molecules using docking, molecular dynamics, and structure-based methods
• Conduct multi-parameter optimization, data analysis, and molecular visualization to inform synthetic target selection
• Design, build, benchmark, and deploy predictive AI/ML models for molecular property and ADMET prediction
• Develop automated computational workflows and reusable Python toolkits for cheminformatics and structural modeling
• Mentor colleagues on data science techniques and contribute to departmental knowledge sharing and best practices

Requirements

• PhD in Computational Chemistry, Cheminformatics, Chemistry, Data Science, or equivalent with computational emphasis
• Proficiency in molecular modeling techniques and Linux environment
• Expert-level scientific Python programming with RDKit, OpenEye, Pandas, NumPy, SciPy
• Hands-on experience applying machine learning, statistical modeling, or deep learning to chemical or biological datasets
• Strong oral and written communication skills for multidisciplinary audiences
• Track record of recent publications, presentations, or external scientific presence
• Ability to manage multiple priorities and deliver results in collaborative teams