Head, Computational Drug Discovery & AI Platforms

A*STAR Research Entities (A*STAR); Singapore; On-site; SGD 300,000 - 540,000; Full time

Job summary

A*STAR Research Entities (A*STAR) in Singapore seeks a hands-on scientific leader to build and lead a Computational Drug Discovery function, creating a platform spanning target ID to candidate selection. The role blends computational chemistry, structural biology, bioinformatics, physics-based modeling and AI/ML for small molecule discovery and degradation strategies.

You will lead a multidisciplinary team, define strategy across programs, and partner with chemistry, biology, and DMPK to

Qualifications

• PhD in Computational Chemistry, Biophysics, Structural Biology, Chemistry, Bioinformatics, Computational Biology, or related field.
• 10+ years of industry experience with leadership and team building.
• Strong expertise in structural biology, physics-based modeling, molecular design, and AI/ML methods.
• Experience building AI-enabled workflows informing discovery decisions at program or portfolio level.
• Experience integrating omics/functional data into target identification and mechanism studies.

Responsibilities

• Define and execute computational drug discovery strategy across small molecule programs.
• Build AI-enabled workflows for hit discovery, hit-to-lead, lead optimization, and DMPK prediction.
• Integrate molecular, structural, omics, and clinical datasets to inform target selection and patient stratification.
• Lead modeling of ternary complexes, cooperativity, and degradation efficiency using structural and computational data.
• Apply physics-based methods (MD, FEP, docking, QM/MM) alongside AI/ML methods.
• Build and mentor a multidisciplinary team of computational chemists and data scientists.
• Partner with chemistry, biology, and DMPK teams to generate actionable insights.

Skills

Scientific leadership

Team building

Cross-functional collaboration

AI/ML in drug discovery

Education

PhD in Computational Chemistry/Related Field

Tools

Python

RDKit

Schrödinger

OpenEye

Job description

A*STAR Research Entities (A*STAR) in Singapore seeks a hands-on scientific leader to build and lead a Computational Drug Discovery function, creating a platform spanning target ID to candidate selection. The role blends computational chemistry, structural biology, bioinformatics, physics-based modeling and AI/ML for small molecule discovery and degradation strategies.

You will lead a multidisciplinary team, define strategy across programs, and partner with chemistry, biology, and DMPK to