AI-Driven Drug Discovery Research Officer

A*STAR - Agency for Science, Technology and Research; Singapore; On-site; SGD 60,000 - 80,000; Full time

Job summary

The Computational Therapeutics Innovation Group at Bioinformatics Institute, A*STAR, seeks a Research Officer to apply AI/ML to accelerate early-stage drug discovery, focusing on hit identification and hit-to-lead optimization.

You will develop workflows for predicting ADMET and target binding, curate molecular datasets, and collaborate across teams, with mentorship from senior researchers to advance programs from hits to leads.

Qualifications

• Bachelor’s or Master’s degree in Chemistry/Cheminformatics/Bioinformatics/CS or related field
• Experience with computational chemistry software applied to drug discovery
• Experience with Python and scientific ML libraries (scikit-learn, RDKit, Chemprop)
• Strong analytical, organizational, and problem-solving skills
• Ability to work independently and collaboratively in a multidisciplinary research environment
• Excellent written and verbal communication skills
• Highly motivated, proactive, and eager to learn new computational methods

Responsibilities

• AI/ML & Property Prediction: Develop, deploy, and maintain computational workflows and ML models for predicting ADMET properties and target binding affinity
• Data Curation & Cheminformatics: Clean, curate, and manage molecular datasets and support chemical space exploration
• Support Drug Discovery Programs: Apply computational & ML algorithms to support multi-parameter optimization
• Translational Collaboration: Collaborate with cross-functional teams to select compounds and plan ADMET assays
• Cross-Disciplinary Development: gain hands-on training in PK/PD modelling and related training

Skills

AI/ML

Data analysis

Problem solving

Independent + collaborative

Education

Bachelor’s or Master’s degree in Chemistry/CS/Cheminformatics/Bioinformatics

Tools

Python

RDKit

scikit-learn

Chemprop

Job description

The Computational Therapeutics Innovation Group at Bioinformatics Institute, A*STAR, seeks a Research Officer to apply AI/ML to accelerate early-stage drug discovery, focusing on hit identification and hit-to-lead optimization.

You will develop workflows for predicting ADMET and target binding, curate molecular datasets, and collaborate across teams, with mentorship from senior researchers to advance programs from hits to leads.