Principal Computational Chemist

Home Working, GB
About this position:

Do you want to be part of a business that genuinely values entrepreneurialism, innovation and individual accountability? We focus on our customers and are proud of the difference our technology makes. We partner with some of the biggest manufacturing companies in the world and our technical innovations are used to enhance well-known brands across multiple industries.


The role as a principal computational chemist you will primarily employ your computational chemistry expertise to guide our medicinal chemists and help solve challenging problems to advance our client’s projects. You will work closely with scientists from other disciplines at Concept Life Sciences including biology, ADME and toxicology and be an integral part of our drug discovery project teams. As part of this role, you will also lead and shape the growth of the computational chemistry service offering across Concept Life Sciences


  • A PhD in computational chemistry of a related discipline

  • +5 years’ drug discovery experience gained within an industrial setting (Pharma, biotech or CRO)

  • Expertise in structure-based and ligand-based drug design techniques for virtual screening, cheminformatics, quantum mechanics calculations and molecular dynamics simulations

  • A thorough understanding of the drug discovery and development process

  • Proficiency in using modelling software (e.g. Schrodinger DD suite, MOE, Cresset, Knime, Pipeline Pilot or other relevant software) to enable and guide drug discovery programmes

  • Ability to work collaboratively and effectively with multidisciplinary teams in a fast-paced, high-energy environment

  • Strong oral and written communication skills, team-working and time-management skills

  • A dynamic and flexible approach towards achieving objectives, with the ability to deliver on multiple projects simultaneously and meet challenging deadlines

  • Scripting/programming skills (desirable)


  • Working with a high degree of independence you will provide guidance to our drug discovery teams using expert knowledge in computational modelling and cheminformatics, including:

  • Structure-based (e.g. homology modelling, sequence alignment, docking) and ligand-based (e.g. QSAR, scaffold hoping, pharmacophore modelling) drug design and optimisation

  • Virtual screening

  • Computation and analysis of ADME/Tox properties and predictors

  • Cheminformatics, fingerprinting, compound enumeration and focused library design

  • MM/MD simulations and QM calculations

  • Data pipelining (e.g. Knime, Pipeline Pilot)

  • Setting and delivering on computational and medicinal chemistry strategies to impact project success at all stages from drug target identification through to clinical candidate nomination.

  • Efficiently communicate with colleagues from other disciplines including medicinal chemistry, biology, ADME/DMPK and safety sciences as part of the wider drug discovery project team and present your work regularly to peers and customers.

  • Help write bespoke work proposals, prepare reports according to specific customer requirements and uphold the highest level of scientific integrity.

  • Continue learning and acquiring new skills to constantly develop your computational knowledge and further expand our drug discovery service offering.


We offer a range of learning and development opportunities depending on the role, with all employees having access to a range of internally delivered training modules as standard. In our science based roles we offer structured career progression, more details of which can be discussed during the recruitment process. In addition to a competitive salary, we offer as a minimum: Pension scheme, Healthcare Cash Plan, Retail Discount scheme, Cycle to Work scheme, Childcare Vouchers, Discounted Gym membership rates and local Reward & Recognition schemes.

Posted 10 Days Ago
Job ID: 2977