Senior Cheminformatics Software Developer

Next Phase Recruitment Limited; Glasgow; On-site; GBP 50,000 - 70,000; Full time

Job summary

A leading AI Drug Discovery firm is seeking a Full Stack Cheminformatics Developer to build and deploy computational tools for chemical platforms. The ideal candidate will have a PhD and 3+ years of full stack development experience, working in a collaborative environment alongside cheminformatics and software engineering teams. This role offers flexibility with remote or Scotland-based options, focusing on the intersection of chemistry and computation.

Qualifications

• 3+ years of professional experience in full stack development.
• Strong background in cheminformatics and machine learning.
• Experience with modern software engineering practices.

Responsibilities

• Design and maintain full-stack applications integrating cheminformatics algorithms.
• Manage and prepare chemical datasets for applications.
• Collaborate cross-functionally to align algorithm development with software practices.

Skills

Full Stack Development

Cheminformatics

Machine Learning

Software Engineering

Data Management

Education

PhD in Computer Science or related field

Tools

Python

React

FastAPI

Django

Node.js

AWS

GCP

Azure

Job description

Full Stack Cheminformatics Developer

Location: Remote or Scotland based

The Role

An expanding, AI Drug Discovery company is seeking a Full Stack Cheminformatics Scientist to join an interdisciplinary environment combining engineering, robotics, chemical synthesis, drug discovery, and advanced software development. You will play a pivotal role in building and deploying computational tools — including algorithms, user interfaces, databases, and applications — that power a world-class integrated chemical platform. In this role, you will design, implement, and optimise cheminformatics algorithms to support retrosynthetic route planning, reaction prediction, and chemical space exploration. You will also contribute as a full stack developer, ensuring that research innovations are transformed into robust, scalable software solutions for internal and external use. Collaboration is central to this position. You will work closely with teams spanning cheminformatics, software engineering, process engineering, and synthetic chemistry, helping to advance the development of one of the most automated and efficient chemical manufacturing laboratories in the world.

Key Responsibilities

• Design, develop, and maintain scalable full-stack applications (frontend and backend) integrating cheminformatics algorithms with the platform
• Prepare, curate, and manage chemical datasets for machine learning and cheminformatics applications
• Develop and benchmark AI/ML methods for retrosynthesis, reaction prediction, reaction likelihood estimation, and yield forecasting
• Translate research outputs into production-ready software tools and integrate them into internal pipelines and laboratory automation systems
• Implement and maintain robust data infrastructures, including relational and graph databases
• Collaborate cross-functionally to align algorithm development with software engineering best practices and experimental automation
• Present technical results, prototypes, and recommendations to stakeholders and collaborators
• Contribute to the ongoing improvement of software engineering culture, tools, and workflows

Requirements

• PhD in Computer Science, Cheminformatics, Data Science, Bioinformatics, or equivalent professional experience
• 3+ years of professional experience in full stack development (e.g. Python, React, FastAPI, Django, Node.js or similar)
• Strong background in cheminformatics, including retrosynthesis concepts, reaction representations and chemical space exploration
• Demonstrated expertise with cheminformatics toolkits (e.g. RDKit) and reaction encoding (e.g. SMARTS/SMIRKS)
• Proficiency in machine learning frameworks (e.g. PyTorch, TensorFlow, Scikit-learn) and model deployment in production
• Experience with modern software engineering practices including CI/CD, Git, testing and code reviews
• Experience deploying applications on cloud platforms (AWS, GCP or Azure)
• Strong problem-solving and communication skills, with the ability to translate research into reliable software systems

Desired Skills & Attributes

• Experience developing or deploying computational retrosynthesis tools
• Experience with graph, relational and NoSQL databases (e.g. Neo4j, PostgreSQL/MySQL, MongoDB)
• Familiarity with high-performance computing (HPC) and large-scale data pipelines
• Experience deploying and scaling AI/ML-driven applications in production environments
• Background in Agile/Scrum and experience mentoring or leading interdisciplinary teams
• Passion for working at the intersection of chemistry and computation
• Ability to thrive in a fast-paced, collaborative research environment