Cheminformatic Researcher

PE Global International; Bracknell; On-site; GBP 51,000 - 68,000; Full time

Job summary

PE Global are recruiting a Cheminformatics researcher for a contract role with a leading multinational Pharma client. The role will be based in Bracknell, in the office a minimum of 2 days per week.

Ideal candidates will hold a PhD and 4+ years of experience in cheminformatics and AI/ML, applying these methods to lipid analysis and design. You will develop workflows, build predictive models, and contribute to a virtual lipid library with cross-functional collaboration.

Qualifications

• PhD in Cheminformatics, Computational Chemistry, or related field with 4+ years of experience.
• Proven experience applying cheminformatics and AI/ML methods to lipid analysis and design.
• Proven experience in data analytics, AI/ML modelling in the context of cheminformatics and solid grasp of statistical principles.

Responsibilities

• Identify or develop optimal molecular representations for lipids involved in lipid nanoparticles.
• Develop workflows to analyze lipid structures and extract key features.
• Process building blocks to engineer lipid structures and identify motifs for formulation and readouts.
• Contribute to a virtual lipid library iterated by data-structure analysis, and ML methods.
• Create predictive models relating lipid descriptors to formulation and in-vivo readouts.
• Generate workflows for diversity selection and prioritization of lipids to synthesize.
• Ensure lipid topology informs formulation and readouts.
• Support data quality and curation workflows across lipid and nanoparticle datasets.
• Assist experimental setup to ensure high-quality data for model training.
• Cultivate cross-functional cheminformatics collaborations.

Skills

Python

Data visualization

AI/ML modelling

Cheminformatics

Education

PhD in Cheminformatics, Computational Chemistry, or related field

Tools

Cheminformatics toolkits

Molecular modeling

Job description

PE Global are currently recruiting for a Cheminformatics researcher for a contract role with a leading multinational Pharma client.

The role will be based in Arlington in Bracknell, in the office a minimum of 2 days per week.

The pay rate is between £36.84 and £49.12 per hour PAYE

Looking for candidates with experience applying traditional and state-of-the-art cheminformatics methods and AI/ML technologies to drive the chemical space experimental exploration of lipids forming tLNP (Targeted Lipids Nanoparticles), by contributing to the generation and iterative refinement of lipids libraries capturing structural features, chemical intuition and molecular modeling insights.

Job Responsibilities

• Help on the identification or development of optimal molecular representations for lipids involved in lipid nanoparticles.
• Develop workflows to analyze lipid structures in internal and public datasets, classify them, and extract key physicochemical features.
• Process internal and external building blocks compatible with available chemistry to engineer lipid structures, including identification of motifs that can lead to specific formulation and in-vivo readouts.
• Contribute to the generation and refinement of a virtual lipid library that is iterated by data-structure analysis (cheminformatics and AI/ML methods), chemical intuition, and molecular modeling insights. This generation might leverage reaction-based enumerations by considering available chemistry and building blocks.
• Create, validate and assess performance of predictive models relating lipid’s structure-based descriptors with formulation and in-vivo readouts. Specifically, create predictive models of Molecule-Particle relationships.
• Generate workflows for diversity selection and prioritization of lipids to be synthesized to maximize chemical space exploration and model prediction applicability domain, considering throughput and synthesis limitations (i.e. yield, purification, etc.).
• Ensure consistent analysis and model predictions by lipid topology (i.e. whole lipid, head, linker, tail(s)), extracting information about the possible role of each part of the lipid on the formulation and in-vivo readouts.
• Contribute with high standards in data quality and curation workflows, by understanding all dimensions of the lipid’s and the nanoparticle’s data (computed properties, measured properties, synthesis/purification of lipid, formulation of particles, etc.).
• Help influencing the experimental setup for synthesis and formulation, to ensure high quality curated data production to inform the predicted models (i.e. consistent formulation conditions, etc.).
• The candidate will also cultivate cross functional cheminformatics and computational chemistry collaborations.

Requirements

• PhD in Cheminformatics, Computational Chemistry, or related field with 4+ years of experience in relevant research and/or industrial experience.
• Proven experience applying cheminformatics and AI/ML methods to lipid analysis and design.
• Proven experience in data analytics, AI/ML modelling in the context of cheminformatics and solid grasp of statistical principles.
• Strong scientific programming skills (Python essential) and experience building data visualizations.

Additional Skills/Preferences

• Understanding of tLNP concepts (formulation process, particle measured properties, components roles, including key properties of each component and of the tLNP as a whole - i.e. pKa vs apparent pKa, etc.) is valued.
• Deep knowledge of chemoinformatics toolkits, and ability to adapt to/learn new tools and methods.
• Understanding of synthesis and purification challenges of lipids or small molecules is preferred.
• Knowledge of topological descriptors of small molecules or lipids is valued.
• Experience in the interface of AI-based agents and chemoinformatics is valuable.
• Willingness to explore, among computational scientists, physics-based methods applied to lipids and tLNP.

***Please note our client cannot assist with any visa sponsorship and candidates must have the correct visa to live and work in UK ***