Computational Chemist

A*STAR - Agency for Science, Technology and Research; Singapore; On-site; SGD 60,000 - 90,000; Full time

Job summary

A*STAR - Agency for Science, Technology and Research in Singapore is looking for a Computational Chemist to bolster their drug discovery initiatives utilizing AI. The role involves leveraging computational models, collaborating with medical and data scientists, and contributing to drug design methodologies. Ideal candidates should have an MSc or PhD in Computational Chemistry or a related field, experience with computational tools, and strong communication skills. This position offers an opportunity to influence drug development using cutting-edge research techniques.

Qualifications

• Demonstrated experience with computational chemistry software for drug discovery.
• Knowledge of deep learning advances in drug discovery.
• Understanding of molecular representations and QSAR.

Responsibilities

• Utilize computational models for drug discovery programs.
• Collaborate with chemists and data scientists.
• Develop novel design methodologies.

Skills

Computational Chemistry software experience

Machine Learning knowledge

Excellent communication skills

Collaboration with scientists

Education

MSc or PhD in related field

Job description

Role & Responsibilities

The Singapore national program for the utilisation of artificial intelligence (AI) in Drug Discovery (AIDD), funded by the Singapore National Research Foundation (NRF) and hosted by the Singapore Agency for Science, Technology and Research (A*STAR), is seeking a talented and motivated Computational Chemist to join our innovative drug discovery team. AIDD is developing machine learning models and algorithms to identify novel drug targets and design small molecules to modulate them. The Computational Chemist will translate AI-generated insights into tangible chemical matter, enabling rapid iteration and validation in the drug discovery pipeline.

Key Responsibilities

• Utilize computational models to drive drug discovery programs, spanning generative AI, structure- and ligand-based design approaches, property prediction, active and reinforcement learning, all in the context of multi-parameter optimization.
• Collaborate closely with medical chemists, biologists, and data scientists to advance drug discovery programs from initial concept to lead optimisation.
• Collaborate closely with other AIDD computational scientists to develop and improve novel design methodologies.
• Present findings in internal meetings and contribute to scientific reports and publications.
• Stay current with emerging computational tools, algorithms and scientific literature relevant to the development of therapeutics.

Requirements

• A MSc or PhD in Computational Chemistry, Medicinal Chemistry, Chemoinformatics, Bioinformatics, Computer Science, Machine Learning, or a closely related field.
• Demonstrated experience with computational chemistry software and its application to drug discovery, and deep understanding of key underlying concepts, such as molecular representations, similarity methods, QSAR, scaffold analysis, virtual screening, chemical spaces.
• Knowledge of drug discovery principles. Experience in biotech/pharma is an advantage.
• Knowledge of recent advances in deep learning as applied to drug discovery, and direct experience with such applications. Experience with developing machine learning models is an advantage.
• Highly motivated with the ability to work independently and collaboratively.
• Excellent interpersonal and communication skills.
• Successful applicants will be appointed at a suitable level within the team, with designation and remuneration reflecting their qualifications and professional experience.