Computational Drug Discovery Scientist

Job Summary

To support the development of AI/ML models for computational drug discovery, the fully remote Computational Drug Discovery Scientist will fine-tune models, compile datasets, and establish scalable workflows for protein-ligand structure and affinity predictions.

Key responsibilities

• Fine-tune pre-trained models using project-specific scientific data
• Compile and curate datasets for lead optimization projects, including protein-ligand complex structures and potency data
• Train, validate, and evaluate machine learning models, benchmarking performance against established computational approaches

Required qualifications

• BS/MS with 5+ years of relevant experience in machine learning, computational chemistry, or related fields
• Strong experience in training and fine-tuning machine learning models with scientific datasets
• Experience with protein-ligand modeling and molecular docking techniques
• Proficiency in Python programming for developing automated scientific workflows
• Knowledge of model benchmarking and performance evaluation methodologies