Senior Principal Computational Chemist — Drug Discovery

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

Job summary

IDEAYA Biosciences is seeking a Senior Principal Research Scientist in Computational Chemistry to join their multidisciplinary small molecule drug discovery team. The role emphasizes hands-on design, target assessment, and collaboration with medicinal chemists to advance candidates with impactful potency and developability.

The ideal candidate has a PhD with 9+ years in pharma/biotech, deep experience in structure-, ligand-, and fragment-based discovery, and proficiency with modeling tools like

Qualifications

• PhD in Computational Chemistry or a related discipline required.
• 9+ years pharmaceutical or biotechnology industry experience.
• Strong understanding of small molecule drug discovery and medicinal chemistry principles.
• Expertise in structure-, ligand-, and fragment-based drug discovery.
• Experience with free energy perturbation, molecular dynamics, quantum mechanics, and cheminformatics.
• Proven ability to deliver computational work influencing medicinal chemistry decisions.
• Experience applying machine learning or AI methods to molecular design or property prediction.

Responsibilities

• Lead structure-based drug design meetings with medicinal chemists and provide hands-on support to project teams.
• Contribute to programs from target identification through lead optimization and drug candidate selection.
• Apply structure-, ligand-, and fragment-based modeling to guide design.
• Use molecular dynamics, free energy methods, quantum chemistry, and cheminformatics to address design questions.
• Translate computational analyses into actionable compound design recommendations.
• Mentor and coach other scientists in structure-based drug design.
• Evaluate new computational methods and workflows and apply them when valuable.
• Maintain scientific rigor and reproducibility in an industry drug discovery environment.

Skills

Structure-based drug design

Molecular modeling

Medicinal chemistry

Free energy methods

Molecular dynamics

Cheminformatics

Machine learning in molecular design

Programming/scripting

Education

PhD in Computational Chemistry

Tools

Schrödinger

MOE

OpenEye

Job description

IDEAYA Biosciences is seeking a Senior Principal Research Scientist in Computational Chemistry to join their multidisciplinary small molecule drug discovery team. The role emphasizes hands-on design, target assessment, and collaboration with medicinal chemists to advance candidates with impactful potency and developability.

The ideal candidate has a PhD with 9+ years in pharma/biotech, deep experience in structure-, ligand-, and fragment-based discovery, and proficiency with modeling tools like