Senior Computational Chemist: Drug Design & ML

MSD; West Point (PA); On-site; USD 129,000 - 203,000; Full time

Benefits offered by this job

Medical, dental, vision insurance

401(k) retirement plan

Paid holidays and vacation

Job summary

Merck & Co., Inc. in West Point, PA seeks a creative computational chemist and data scientist to join the Modeling and Informatics group. You will balance direct discovery support with data science, applying structure‑based design, docking, and ML to accelerate therapeutic discovery.

You will collaborate with global teams, develop AI/ML workflows, and mentor peers while advancing computational methods in drug design. This is an on‑site role with a strong pipeline focus.

Qualifications

• PhD in Computational Chemistry, Chemoinformatics, Chemistry, Data Science, or equivalent with a computational emphasis.
• Proficiency in molecular modeling (docking, MD, QM) and Linux; strong Python skills (RDKit, OpenEye, Pandas, NumPy, SciPy).
• Hands-on ML experience (e.g., scikit-learn, PyTorch, TensorFlow) applied to chemical/biological data; strong collaboration skills.

Responsibilities

• Serve as primary computational chemistry partner on discovery teams for design and optimization of candidates.
• Design, benchmark, and deploy predictive AI/ML models for molecular properties and endpoints; build reusable Python toolkits.
• Mentor peers and share reusable workflows; contribute to department culture and scientific coding practices.

Skills

Chemistry

Computational Chemistry

Data Science

Python

PyTorch

Machine Learning

QSAR

HPC

Molecular Dynamics

Molecular Modeling

DL/ML for drug design

Education

PhD in Computational Chemistry/Chemoinformatics/Chemistry/Data Science

Tools

RDKit

OpenEye toolkits

Pandas

NumPy

SciPy

scikit-learn

PyTorch

TensorFlow

Job description

Merck & Co., Inc. in West Point, PA seeks a creative computational chemist and data scientist to join the Modeling and Informatics group. You will balance direct discovery support with data science, applying structure‑based design, docking, and ML to accelerate therapeutic discovery.

You will collaborate with global teams, develop AI/ML workflows, and mentor peers while advancing computational methods in drug design. This is an on‑site role with a strong pipeline focus.