Senior Computational Chemist - AI-Driven Drug Discovery

Magnet Biomedicine, Inc.; Boston (MA); On-site; USD 145,000 - 185,000; Full time

Job summary

Magnet Biomedicine, Inc. seeks a highly capable Computational Chemist to accelerate drug discovery using cutting‑edge AI/ML and structure‑based design. You will work at the intersection of cheminformatics, data science, and methods to advance the molecular glue platform.

You will collaborate across disciplines—medicinal chemistry, biology, proteomics, and informatics—to drive the DMTA cycle and develop scalable computational tools and workflows. A PhD with strong publication history is preferred.

Qualifications

• : Ph.D. in Computational Chemistry, Cheminformatics, Chemistry, Computer Science, Data Science, or related field with 5–8 years in life sciences; or equivalent experience
• : Demonstrated expertise in ligand‑ and structure‑based computational drug design and optimization
• : Hands‑on experience with Vortex, Schrödinger Suite, MOE, and/or AWS; familiar with AMBER, Gromacs, NAMD, VMD
• : Excellent written and verbal communication skills for diverse audiences
• : Ability to manage multiple priorities in a fast‑paced environment
• : Proficiency in Python and cheminformatics/data science packages (RDKit, Scikit‑learn, Pandas, NumPy) in Linux
• : Track record of publications, patents and conference presentations in drug discovery

Responsibilities

• Apply ligand‑ and structure‑based drug design approaches to enable hypothesis‑driven compound design and library design
• Collaborate with medicinal chemists, biologists, biophysicists, protein scientists, proteomics, DMPK, and informatics teams to support early discovery
• Communicate findings clearly to technical and non‑technical audiences across the organization
• Build and maintain computational tools, workflows, AI/ML models, and databases for processing complex drug discovery data
• Analyze and interpret experimental data to generate actionable insights guiding the DMTA cycle
• Drive development of novel computational methodologies including AI/ML, data exploration, and visualization
• Manage and maintain R&D software platforms (Vortex, Schrödinger Suite, MOE, RESTful APIs)

Skills

Python

Cheminformatics

Data science

Linux

RDKit

Scikit-learn

Pandas/Numpy

Communication

Education

Ph.D. in Computational Chemistry/Cheminformatics/Related field

Tools

Vortex

Schrödinger Suite (Maestro, LiveDesign, PyMOL)

MOE

AWS

AMBER

Gromacs

NAMD

VMD

Job description

Magnet Biomedicine, Inc. seeks a highly capable Computational Chemist to accelerate drug discovery using cutting‑edge AI/ML and structure‑based design. You will work at the intersection of cheminformatics, data science, and methods to advance the molecular glue platform.

You will collaborate across disciplines—medicinal chemistry, biology, proteomics, and informatics—to drive the DMTA cycle and develop scalable computational tools and workflows. A PhD with strong publication history is preferred.