Senior Scientist, Computational Chemistry

## Senior Scientist, Computational Chemistry Apply locations:
Oxford, United Kingdom time type:
Full time posted on:
Posted Todaytime left to apply:
End Date:
June 19, 2026 (9 days left to apply) job requisition :
REQ-29266
** Job Description
** We are seeking a highly motivated and experienced Senior Scientist in Computational Chemistry to join our Computational Drug Design group in Oxford. The successful candidate will play a central role in advancing drug discovery projects through the innovative application of molecular modelling and computational chemistry approaches.

As a key scientific contributor, you will generate and test design hypotheses, help shape project strategy, and work closely with scientists across multiple disciplines to guide the progression of novel compounds from hit identification through candidate nomination. You will be expected to provide clear and high-impact computational insight to guide project direction and  addition to project-facing work, you will contribute to the development of internal molecular modelling capabilities, workflows, and scientific strategy.

Success in this role requires strong scientific judgement, excellent communication skills, and the ability to thrive in a highly collaborative, cross-functional environment while fostering a culture of scientific excellence and innovation.

Responsibilities:
* Lead computational chemistry and molecular modelling efforts on active drug discovery projects to accelerate the identification and optimisation of drug candidates
* Drive structure- and ligand-based molecular design using a range of computational techniques, including docking, molecular dynamics simulations, and free energy calculations
* Generate mechanistic insight into protein–ligand interactions to support compound design and prioritisation
* Apply AI/ML approaches, where appropriate, to support molecular design, compound prioritisation, and property optimisation
* Make timely, data-driven decisions to maintain focus on key project objectives and deliver high-impact outcomes
* Collaborate proactively with computational chemists, cheminformaticians, medicinal chemists, structural biologists, DMPK and safety scientists to develop strategy and drive project progression
* Evaluate, implement, and communicate new methodologies, workflows, and best practices across teams
* Contribute to the enhancement of internal R&D capabilities through cross-functional collaboration

Requirements:
* Ph.D. (or equivalent) in Computational Chemistry, Chemistry, Biophysics, or a related discipline
* Significant relevant experience in small-molecule drug discovery, with a strong track record of impact in structure-based drug design
* Deep understanding of protein–ligand interactions and their application to compound design
* Hands-on experience with commercial and open-source molecular modelling software, such as Schrödinger, MOE, Open Eye, and workflow/data analysis tools such as KNIME or Pipeline Pilot
* Experience applying computational methods such as docking, molecular dynamics, and free energy calculations to support project decisions
* Strong motivation, excellent interpersonal, communication, and presentation skills, with the ability to work effectively in cross-functional teams

Desirables:
* Relevant postdoctoral and/or industry experience
* Track record of impactful publications, patents, and/or contributions to discovery pipeline progression
* Scripting or programming experience in Python or similar languages
* Experience in advanced Molecular Dynamics simulation methods and/or QM methods in drug discovery
* Experience in AI/ML applications for drug discovery, including generative models or ligand/protein co-folding approaches
** Flex Designation:
** Hybrid-Eligible Or On-Site Eligible
** Flex Eligibility Status:
** In this Hybrid-Eligible role, you can choose to be designated as:
1.

** Hybrid**: work remotely up to two days per week;
** or select
** 2.

** On-Site**: work five days per week on-site with ad hoc flexibility.

Note:

The Flex status for this position is subject to Vertex’s Policy on Flex @ Vertex Program and may be changed at any time.#LI-Hybrid
** Company Information
** Vertex is a…