CADD Scientist: AI-Driven Molecule Design & Synthesis

Chemify Ltd; Glasgow; On-site; GBP 90,000 - 120,000; Full time

Job summary

Chemify Ltd in Glasgow is seeking a CADD Scientist to drive computer-aided drug design across its commercial programmes and computational platform. You will join a cross-disciplinary team and help translate structure, simulation, and machine learning into molecules we actually make.

In this role you will design and prioritise molecules for synthesis and see them produced on our robotic platform within days.

Qualifications

• PhD in computational chemistry or related field; 2+ years CADD experience for Scientist, 5+ years for Senior.

Responsibilities

• Run computational design across the CADD stack — docking, pharmacophore, shape and 3D-similarity, MD, FEP, and QSAR.
• Design, enumerate, and prioritise molecules and libraries for synthesis, and triage and analyse results across DMTL cycles.
• Collaborate with in-house and partner chemists on MPO; translate SAR and assay readouts into actionable design hypotheses.
• Communicate computational reasoning, trade-offs, and recommendations clearly to chemists and project leads.
• Apply modern deep learning for molecular design (GNNs, generative models, property prediction) where it complements traditional CADD methods.
• Contribute to productionising CADD methods into an API-first toolkit; partner with Infrastructure on GPU/HPC workflows.
• Own the computational design strategy on assigned programmes, mentor junior CADD scientists, and liaise with customers.

Skills

Python

RDKit

OpenEye

GNNs

GPU/HPC

Education

PhD in Computational Chemistry or related field

Tools

MOE

PyMOL

OpenMM

GROMACS

AMBER

FastAPI

Docker

CI/CD

Job description

Chemify Ltd in Glasgow is seeking a CADD Scientist to drive computer-aided drug design across its commercial programmes and computational platform. You will join a cross-disciplinary team and help translate structure, simulation, and machine learning into molecules we actually make.

In this role you will design and prioritise molecules for synthesis and see them produced on our robotic platform within days.