Head of AI-Driven Computational Drug Discovery

A*STAR - Agency for Science, Technology and Research; Singapore; On-site; SGD 300,000 - 420,000; Full time

Job summary

A*STAR in Singapore seeks a hands-on scientific leader to build and lead a Computational Drug Discovery function. You will create an integrated platform spanning target identification, hit discovery, lead optimization, DMPK, and candidate selection.

The role sits at the intersection of computational chemistry, structural biology, bioinformatics, physics-based modeling, and AI/ML with focus on small molecule discovery and degradation biology.

Qualifications

• Ph.D. in Computational Chemistry, Biophysics, Structural Biology, Chemistry, Bioinformatics, Computational Biology, or related field.
• 10+ years of industry experience, including scientific leadership and team building.
• Strong publication record or demonstrated impact on drug discovery programs.

Responsibilities

• Define and execute computational drug discovery strategy across small molecule programs, integrating AI from target identification to candidate selection.
• Build AI-enabled workflows for hit discovery, hit-to-lead, lead optimization, and DMPK prediction.
• Integrate molecular, structural, omics, functional data to inform target selection and mechanism of action.
• Lead modeling of ternary complexes, cooperativity, and degradation efficiency using structural and computational data.
• Apply MD, FEP, enhanced sampling, docking, QM/MM with AI/ML methods for structure prediction and scoring.
• Build and mentor a multidisciplinary team of computational chemists, modelers, and data scientists.
• Partner with chemistry, biology, structural biology, and DMPK teams to generate actionable insights.
• Evaluate emerging technologies and represent the function in project teams, reviews, collaborations, and planning.

Skills

Structural biology

AI/ML methods

Molecular design

Physics-based modeling

Python

Education

Ph.D. in Computational Chemistry/related field

Tools

Schrödinger

OpenEye

RDKit

Job description

A*STAR in Singapore seeks a hands-on scientific leader to build and lead a Computational Drug Discovery function. You will create an integrated platform spanning target identification, hit discovery, lead optimization, DMPK, and candidate selection.

The role sits at the intersection of computational chemistry, structural biology, bioinformatics, physics-based modeling, and AI/ML with focus on small molecule discovery and degradation biology.