Senior Computational Chemist | AI-Driven Drug Design

Merck & Co.; West Point (PA); On-site; USD 129,000 - 203,000; Full time

Benefits offered by this job

Health insurance

401(k) plan

Paid holidays

Job summary

Merck & Co., Inc. in West Point, PA seeks a creative, self-motivated computational chemist and data scientist to join the Modeling and Informatics group.

You will drive candidate design, leverage AI/ML, and scale predictive workflows for medicinal chemistry and drug discovery. The role requires a PhD and hands-on experience in molecular modeling, ML, and Python, collaborating across global teams to advance therapeutics.

Qualifications

• PhD in Computational Chemistry, Chemoinformatics, Chemistry, Data Science, or equivalent with computational emphasis.
• Strong experience in molecular modeling, docking, QM, and ML applied to chemical data.
• Proven ability to communicate complex ML concepts to non-specialists.

Responsibilities

• Serve as the primary computational chemistry partner on multidisciplinary discovery teams to drive candidate design and optimization.
• Design molecules using structure- and ligand-based design, docking, and molecular dynamics.
• Develop and deploy predictive AI/ML models for molecular properties and ADMET endpoints.
• Build automated Python toolkits and workflows for cheminformatics and modeling.

Skills

Computational chemistry

Machine learning

Python programming

Team collaboration

Communication skills

Education

PhD in Computational Chemistry

Tools

Schrödinger

MOE

OpenEye

Git/GitHub

Docker

Job description

Merck & Co., Inc. in West Point, PA seeks a creative, self-motivated computational chemist and data scientist to join the Modeling and Informatics group.

You will drive candidate design, leverage AI/ML, and scale predictive workflows for medicinal chemistry and drug discovery. The role requires a PhD and hands-on experience in molecular modeling, ML, and Python, collaborating across global teams to advance therapeutics.