Computational Chemist

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.

• 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.

• A MSc or PhD in Computational Chemistry, Medicinal Chemistry, Chemo informatics, 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.