Computational Chemist

What's the role and how do you fit in?

BenevolentAI harnesses artificial intelligence to accelerate scientific discovery by making sense of highly fragmented information to develop new medicines for hard to treat diseases, using AI as a force for good. Valued at $2bn in 2018, we are the largest independent AI company in the world.

As a domain expert in molecular modelling and computational chemistry you will contribute to live drug discovery projects as part of our growing Cheminformatics team. Working in London, but closely with our experimental laboratories in Cambridge, you will take ownership of molecular modelling to deliver to project goals. You will be expected to work across the company from machine learning scientists, data scientists, and drug discoverers. This role will include generating new data and predictions to be involved closely in informed decision making using your expertise in molecular modelling.

Challenging and meaningful, this role will give you a chance to bring your own experience, ideas, and creativity to push forward exciting projects quickly with the chance to try genuinely new ways to find medicines.

What will you be accountable for?

  • You will apply creative computational chemistry and molecular modelling solutions as part of multi-disciplinary teams to advance drug discovery projects towards the clinic.

  • A key focus area will be on the lead generation and lead optimisation phases of drug discovery, using a wide range of computational chemistry and molecular modelling techniques to drive the design and selection of molecules with desired molecular profiles.

  • Application of both ligand-based and structure-based optimisation methods and insight when to optimally apply both.

  • Use of existing state of the art computational methods in addition to the introduction of new methods, working in close alignment with medicinal chemistry, cheminformaticians and machine learning experts.

  • Input into the future BAI research strategy to identify opportunities to use computational methods to further improve the drug discovery and development process and reimagine medicine discovery.

  • Work with data science, engineering, UX and product teams to deliver prototypes and final products.

  • Seeking feedback from project teams and others across the business on how best to apply new computational methods to accelerating drug discovery projects.

  • Contribute to the identification and assessment of business development opportunities as well as external collaborative relationships with academic leaders and contract research scientists.

What skills, experience, and qualifications do you need?

  • PhD (or equivalent) in computational chemistry, molecular modelling, cheminformatics or a closely-related discipline relevant to drug discovery.

  • Extensive experience applying computational chemistry and molecular modelling expertise to the successful advancement of drug discovery projects to important milestones.

  • Experience in a range of computational chemistry software (e.g. Schrodinger DD suite, MOE, KNIME, Pipeline Pilot)

  • Experience with ligand and structural based virtual screening techniques (Docking (e.g GLIDE, GOLD, AutoDock etc), pharmacophore screening, ROCS)

  • Experience with small molecule focused QM and MD methods

Nice to haves:

  • Familiarity with handing large quantity chemical data handling and RDKit cheminformatics platform.

  • Track record of significant contributions to shaping project strategies and successfully delivering progress to answer key scientific questions.

  • Track record of prioritising and initiating new projects and areas of research, integrating data and expertise from multiple sources.

  • Experience of applying novel approaches to the process of lead identification and optimisation with the aim to significantly increase the overall efficiency of the journey from hypothesis generation to clinical testing. Examples of using novel data analyses or AI approaches in compound design or progression would be an advantage.

  • Wide experience of successfully working in multi-disciplinary drug discovery & development teams - excellent communication skills and flexible style.

  • Must be fun to work with and thrive in a flexible, fast-moving project environment.

  • Experience of working with teams and collaborators across different disciplines and geographies.

  • Evidence of creative thinking to use novel strategies to move projects to important decision points quickly and efficiently.

  • Evidence of continued learning and acquisition of new skills to constantly develop your drug discovery knowledge.

  • Strong reputation within field as evidenced by extensive publication and presentation record.

About BenevolentAI

BenevolentAI, founded in 2013, is an advanced technology company focused on accelerating the journey from data to medicines. It is the world’s only technology company with end-to-end capability from early discovery to late stage clinical development. The company is HQ’d in London with a research facility in Cambridge (UK) and further offices in New York and Belgium.

The ‘Benevolent Platform’ is a unique machine intelligence technology system built to mine new knowledge from vast quantities of biomedical data, propose treatments and design drugs to enable its world leading scientists to bring new treatments to patients faster.

We are working on applying tech to real problems, and see real outcomes and the fruits of our labour by working on a meaningful mission. We do our job ‘Because it matters’ and live by the philosophy that unconventional thinking together with purposeful technology can have an impact on humanity.

The working environment is agile and we work in cross functional teams. We encourage a culture of learning, developing and challenging the status quo to foster dynamic, entrepreneurial behaviours, innovation and a ‘fail fast’ mentality.

Alongside all of this we can offer excellent benefits (learn more at, a global reach and the ability to work with the best talent in the industry.

Please be advised that we will hold and process your Personal Data for continuous recruitment purposes (this is irrespective of your success in this application or not) in line with vital regulatory requirements. Under GDPR/DPA2018, you have the right to be informed, access, restrict, correct or ask us to delete your Personal Data. More details available on our Privacy Notice (