Lead, Computational Chemistry for Drug Discovery (MPDD)

AbbVie; North Chicago (IL); On-site; USD 142,000 - 269,000; Full time

Job summary

AbbVie’s MPDD seeks a Principal Research Scientist II to lead computational chemistry efforts across drug discovery. You will guide modeling, benchmarking, and the integration of quantum mechanics, molecular dynamics, and AI/ML into design workflows for multiple synthetic modalities.

You will collaborate with medicinal chemists and data scientists, mentor staff, and shape strategy for stage-appropriate computational tools from lead optimization through development.

Qualifications

• Bachelor’s degree or higher in chemistry, computational chemistry, pharmaceutical sciences, chemical engineering, computer science, or a related field.
• Extensive knowledge of computational chemistry methods including quantum mechanics and molecular dynamics.
• Experience applying computational models to medicinal chemistry and drug discovery.
• Ability to communicate complex results to diverse audiences.

Responsibilities

• Partner with project teams to set quantitative objectives for lead optimization and de-risking.
• Provide scientific leadership in applying computational chemistry to molecular design and materials design.
• Lead benchmarking studies to evaluate model performance and limitations.
• Communicate rationale for model choice and workflows to project teams and leadership.
• Develop and improve a portfolio of internal computational models and workflows.
• Apply physics-based methods and AI/ML approaches to support drug discovery and development.
• Collaborate with cross-functional teams to integrate computational tools into design and screening workflows.
• Provide expert guidance to direct reports, peers, and senior leaders.
• Identify emerging scientific trends and incorporate opportunities into strategy.
• Lead or support development and democratization of computational capabilities across workflows.
• Present program updates and scientific recommendations to leaders and partners.
• Maintain awareness of literature and translate advances into opportunities.
• Prepare publications, abstracts, and conferences disclosures; engage with external collaborators.

Education

Bachelor’s degree or higher in chemistry/computational chemistry/pharmaceutical sciences/computer science

Strong experience in computational chemistry and data science

Experience with quantum mechanics, molecular dynamics, AI/ML

Job description

AbbVie’s MPDD seeks a Principal Research Scientist II to lead computational chemistry efforts across drug discovery. You will guide modeling, benchmarking, and the integration of quantum mechanics, molecular dynamics, and AI/ML into design workflows for multiple synthetic modalities.

You will collaborate with medicinal chemists and data scientists, mentor staff, and shape strategy for stage-appropriate computational tools from lead optimization through development.