Research Officer (Computational Chemistry & AI-Driven ADMET), BII

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

Job Summary

The Computational Therapeutics Innovation Group at Bioinformatics Institute (A*STAR) is seeking a highly motivated Research Officer to join our team. This position focuses on applying artificial intelligence (AI) and machine learning (ML) to accelerate early-stage drug discovery, particularly during the hit identification and hit-to-lead optimization phases. The successful candidate will apply a combination of computational chemistry methods and AI/ML workflows for predicting target binding and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties, to support early-stage drug discovery programs – guiding molecules from initial hits through to lead optimization. The role also involves interpreting prediction results to support compound prioritization and decision-making, with training and mentorship provided by experienced researchers.

Responsibilities

• AI/ML & Property Prediction: Develop, deploy, and maintain computational workflows and machine learning models for predicting compound ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties and target binding affinity.
• Data Curation & Cheminformatics: Clean, curate, and manage molecular datasets, chemical space exploration, and active learning loops to support computational workflows. Maintain accurate research records and ensure good data management practices.
• Support Drug Discovery Programs: Assist in the application of computational & AI/ML algorithms spanning multiple approaches (e.g., generative AI, active/reinforcement learning) to support multi-parameter optimization.
• Translational Collaboration: Collaborate with cross-functional teams to help select compounds and recommend ADMET assays for further testing, including planning in vitro assays and in vivo animal experiments alongside guidance from a senior staff member.
• Cross-Disciplinary Development: gain hands‑on training in basic PK/PD modelling and simulation will be provided. Work with simple PK/PD projects in other workstreams may be required to get the necessary training in this aspect.
• Communication & Documentation: Collect, analyse, and interpret research data, as well communicate findings through regular progress reports and presentations. Conduct literature reviews and contribute to scientific discussions within the team.

Requirements

Essential

• Bachelor’s or Master’s degree in Chemistry, Cheminformatics, Pharmaceutical Sciences, Computer Science, Machine Learning, Bioinformatics, or a related discipline.
• Experience with computational chemistry software and its application to drug discovery.
• Experience with Python and scientific machine learning libraries (such as scikit-learn, RDKit, and chemprop).
• Strong analytical, organizational, and problem‑solving skills.
• Ability to work both independently and collaboratively in a multidisciplinary research environment.
• Excellent written and verbal communication skills.
• Highly motivated, proactive, and eager to learn new computational methods.

Desirable

• Familiarity with deep learning frameworks (e.g., PyTorch or TensorFlow) and cloud or high‑performance computing environments.
• Knowledge of medicinal chemistry, pharmacology, toxicology, and pharmacokinetics.
• Prior experience in biotech/pharma is advantageous.

Location

Computational Therapeutics Innovation Group, Bioinformatics Institute, A*STAR