Lead CADD Scientist: AI/ML-Driven Small Molecule Design

Jobtailor; Watertown (MA); On-site; USD 150,000 - 190,000; Full time

Job summary

Jobtailor is seeking a senior scientist to lead computational chemistry efforts in drug discovery. You will design small molecules using ML and physics-based simulations, drive cross-functional projects, and mentor junior scientists across teams.

Ideal candidates hold a PhD with 5+ years in CADD, publish and patent track records, and excel in Python, ML tools, and molecular simulations. This role emphasizes collaboration and scientific rigor.

Qualifications

• PhD in computational chemistry, organic or physical chemistry, physics, or a closely related field.
• Minimum 5 years of computer-aided drug design (CADD) or related biotech/pharma experience.
• Experience advancing small-molecule drug discovery from target tractability and hit identification through lead optimization.
• Demonstrated through peer-reviewed publications and inventorship status on patent applications
• Experience and understanding of physics-based, AI/ML, and generative computational approaches to drug discovery
• Excellent communication and collaboration skills in a multidisciplinary environment
• Excellent organizational skills and attention to detail
• Passion for learning new concepts and technologies
• Proficiency in scientific programming, such as Python, R, or C++
• Proficiency in molecular simulation packages, such as AMBER, OpenMM, NAMD, or Gromacs
• Proficiency in data science and machine learning tools, such as scikit-learn or PyTorch
• Experience mentoring interns, co-ops, and junior scientists

Responsibilities

• Design small molecule and related-modality therapeutics using structural, simulation, ML, and assay data
• Lead computational analysis and design activities on cross-functional drug discovery projects
• Apply computational tools and medicinal chemistry knowledge across target selection, druggability analysis, hit identification, hit-to-lead, lead optimization, and clinical candidate nomination
• Collaborate with the computational development team to align platform application development and R&D priorities
• Develop modifications and improvements to internal applications and physics-based simulation capabilities
• Assess the fidelity and accuracy of calculations
• Train and mentor team members on modeling and AI/ML concepts
• Analyze simulation and AI/ML results, derive actionable hypotheses, and communicate findings
• Report to the Senior Director of CADD and collaborate with experimental medicinal chemistry, structural biology, and application engineering teams

Skills

Computational analysis

CADD

Molecular simulation

Python

R

C++

ML/AI

Mentoring

Communication

Team collaboration

Data science tools

PyTorch

scikit-learn

Education

PhD in computational chemistry

PhD in organic or physical chemistry

Tools

AMBER

OpenMM

NAMD

Gromacs

PyTorch

scikit-learn

Job description

Jobtailor is seeking a senior scientist to lead computational chemistry efforts in drug discovery. You will design small molecules using ML and physics-based simulations, drive cross-functional projects, and mentor junior scientists across teams.

Ideal candidates hold a PhD with 5+ years in CADD, publish and patent track records, and excel in Python, ML tools, and molecular simulations. This role emphasizes collaboration and scientific rigor.