Research Scientist II/Senior, Computational Chemistry

What you'll do

• Apply ligand- and structure-based methods, identify structure–activity relationships, and recommend actionable molecular designs.
• Collaborate with medicinal chemists and machine-learning scientists, including using co-folding technology and integrating computational predictions with bioactivity data.
• Develop and maintain computational workflows; communicate findings to project teams and external partners.

What they ask for

• PhD or equivalent degree in computational chemistry or a related field.
• 2+ years of relevant experience in drug discovery.
• Experience supporting active small-molecule drug discovery programs and using ligand- and structure-based design tools.
• Proficiency in Python for scientific computing, data analysis, and computational workflow development; strong written and verbal communication skills.

Nice to have

• Industry experience supporting active drug discovery programs; experience with molecular modeling platforms such as MOE, Schrödinger, or OpenEye.
• Familiarity with MD simulation, molecular docking, advanced binding-affinity prediction methods (e.g. MM/GBSA, FEP), or ML-augmented small-molecule discovery.

Pay

$124K – $172K (base salary)

Tools

Python, MOE, Schrödinger, OpenEye, MM/GBSA, FEP, Enchant, NeuralPLexer

AI focus

Partners with ML scientists to integrate structure-based drug-design methods with Enchant, a transformer-based property-prediction technology, and uses NeuralPLexer protein-ligand co-folding technology to generate structural hypotheses.