Senior Computational Chemist for AI-Driven Drug Design

MSD; Pennsylvania; On-site; USD 129,000 - 203,000; Full time

Job summary

MSD at West Point, PA is seeking a Senior Scientist in Computational Chemistry and Data Science to join the Modeling and Informatics group. The role balances support for early discovery projects with design, deployment of AI/ML models, and development of scalable computational workflows.

The successful candidate will apply docking, MD, QM, and structure-based design with Python-based pipelines, collaborate across global teams, and mentor colleagues in modern computational workflows.

Qualifications

• PhD in Computational Chemistry, Chemoinformatics, Chemistry or Data Science with computational focus.

Responsibilities

• Serve as the primary computational chemistry partner on discovery teams for design and optimization.
• Develop ML models (QSAR, deep learning) for molecular properties and ADMET.
• Build reusable Python toolkits/pipelines for cheminformatics and structural modeling.
• Collaborate with IT, Cheminformatics, and Data Science to scale tools enterprise-wide.

Skills

Python

RDKit

OpenEye

Molecular modeling

QSAR

ML/DL

Linux

Communication

Team collaboration

Education

PhD in Computational Chemistry

Tools

Schrödinger

MOE

OpenEye

Job description

MSD at West Point, PA is seeking a Senior Scientist in Computational Chemistry and Data Science to join the Modeling and Informatics group. The role balances support for early discovery projects with design, deployment of AI/ML models, and development of scalable computational workflows.

The successful candidate will apply docking, MD, QM, and structure-based design with Python-based pipelines, collaborate across global teams, and mentor colleagues in modern computational workflows.