Principal Computational Chemist - Structure-Based Design

BioSpace; South San Francisco (CA); On-site; USD 196,000 - 242,000; Full time

Job summary

IDEAYA Biosciences in South San Francisco seeks a Senior Principal Research Scientist in Computational Chemistry to lead hands-on drug design and inform medicinal chemistry decisions.

You will apply structure-, ligand-, and fragment-based modeling, perform virtual screening, and mentor colleagues, with onsite work four days per week. The role blends independent science leadership with cross-team collaboration to advance high-quality small molecule candidates.

Qualifications

• PhD in Computational Chemistry or related field with 9+ years in pharma/biotech.
• Strong background in structure-, ligand-, and fragment-based drug discovery.
• Proven ability to influence medicinal chemistry decisions with computational work.
• Experience with ML methods in molecular design and property prediction.
• Experience with Schrödinger, MOE, OpenEye toolkits.

Responsibilities

• Lead structure-based drug design meetings with medicinal chemists and provide hands-on support.
• Contribute to target identification through lead optimization and candidate selection.
• Apply structure-, ligand-, and fragment-based modeling to guide design.
• Use MD, free energy, QM, and cheminformatics to address design questions.
• Translate analyses into actionable compound design recommendations.
• Mentor scientists and share best practices across teams.
• Evaluate new computational methods and workflows for value.
• Maintain scientific rigor and reproducibility in drug discovery.

Skills

Structure-based design

Molecular dynamics

Free energy methods

Quantum chemistry

Cheminformatics

Ligand affinity

Machine learning

Schrödinger

MOE

OpenEye

Programming

Data analysis

Cross-functional collaboration

Education

PhD in Computational Chemistry

Tools

Schrödinger Suite

MOE

OpenEye

Job description

IDEAYA Biosciences in South San Francisco seeks a Senior Principal Research Scientist in Computational Chemistry to lead hands-on drug design and inform medicinal chemistry decisions.

You will apply structure-, ligand-, and fragment-based modeling, perform virtual screening, and mentor colleagues, with onsite work four days per week. The role blends independent science leadership with cross-team collaboration to advance high-quality small molecule candidates.