Director, Computational Drug Discovery & AI Lead Design

A*STAR RESEARCH ENTITIES; Singapore; On-site; SGD 260,000 - 360,000; Full time

Job summary

A*STAR RESEARCH ENTITIES is seeking a hands-on scientific leader to build and lead the Computational Drug Discovery function, developing an integrated platform spanning target identification to candidate selection. The role sits at the intersection of computational chemistry, structural biology, bioinformatics, physics-based modeling, and AI/ML for small-molecule discovery.

You will lead a multidisciplinary team, integrate diverse datasets, and drive strategy across hit discovery, lead

Qualifications

• PhD in a related field with 10+ years industry leadership experience.
• Strong expertise in structural biology, physics-based modeling and AI/ML.
• Proven ability to build AI-enabled workflows influencing discovery decisions.

Responsibilities

• Define and execute computational drug discovery strategy across small molecules.
• Build AI-enabled workflows for hit discovery, lead optimization, and DMPK prediction.
• Integrate datasets to inform target selection and mechanism of action.
• Lead modeling of ternary complexes and degradation efficiency.
• Apply MD, FEP, docking, QM/MM with AI/ML methods.

Skills

Python

RDKit

Molecular modeling

AI/ML methods

Leadership

Cross-functional communication

Education

PhD in relevant field

Tools

Schrödinger

OpenEye

Job description

A*STAR RESEARCH ENTITIES is seeking a hands-on scientific leader to build and lead the Computational Drug Discovery function, developing an integrated platform spanning target identification to candidate selection. The role sits at the intersection of computational chemistry, structural biology, bioinformatics, physics-based modeling, and AI/ML for small-molecule discovery.

You will lead a multidisciplinary team, integrate diverse datasets, and drive strategy across hit discovery, lead