# Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery at Lila Sciences

- Company: Lila Sciences
- What the company does: LILA has created the world's first Operating System for Science powered by Scientific Superintelligence™. Backed by General Catalyst.
- Company website: https://www.lila.ai/
- Type: Startups (AI role)
- Level: Senior
- Location: Cambridge, MA USA; London, UK; San Francisco, CA USA
- Work setup: On-site
- Posted: 2026-08-03
- Apply by: 2026-10-08
- Apply: https://job-boards.greenhouse.io/lilasciences/jobs/4340153009
- Page: https://www.1752.vc/careers/jobs/lila-sciences-scientist-ii-senior-scientist-computational-chemistry-drug-discove/

## About the role

Lila Sciences is seeking a Scientist, Computational Chemistry, Drug Discovery to help guide, evaluate, and improve AI-driven drug discovery workflows. This person will bring practical computational chemistry experience in a drug discovery context and will work alongside AI systems to make sure agent-generated optimization plans, compound prioritizations, and modeling workflows are chemically and scientifically sensible.

## What they're looking for

- PhD or equivalent experience in computational chemistry, chemistry, cheminformatics, molecular modeling, biophysics, or a related field
- Strong practical experience applying computational chemistry in a drug discovery context, including active program support or leadership
- Demonstrated history of modeling protein-ligand binding and using those models to inform discovery decisions
- Working knowledge across docking, virtual screening, SAR modeling, conformer generation, pharmacophore modeling, QSAR, ADMET or property prediction, and cheminformatics
- Strong medicinal chemistry experience and the ability to reason about compound optimization, SAR, developability, and synthetic or experimental tradeoffs
- Fluency in Python and hands-on experience building open-source computational chemistry workflows with libraries such as RDKit, Biopython, OpenMM, MDAnalysis, or comparable tools

Tags: Physical Sciences AI