To support the QSAR and Chemoinformatics community, we post relevant jobs on this web page. If you would like to advertise please contact us by email (

Computational Chemistry: GlaxoSmithKline Stevenage, Hertfordshire

The Computational and Modelling Sciences Department (CMS) generates and applies computational models across the drug discovery pipeline from lead discovery to late stage development. As part of CMS, the Molecular Design group works closely with multidisciplinary drug discovery teams, applying computational approaches combined with knowledge of chemistry, biology, and the drug discovery/development process to facilitate the identification, prioritisation and progression of bioactive agents.  We have a vacancy for a scientist with deep expertise in modern protein-ligand simulation techniques and their application to the design of pharmaceuticals.

Our scientists are responsible for generating testable hypotheses that drive discovery programs, extracting and analyzing decision-making data associated with molecular structure and building predictive models based on such data. The successful candidate will work collaboratively with other team members to ensure that work is aligned with strategic priorities, and seek out new opportunities for impact of simulation methodologies on drug discovery at GSK.

Key Responsibilities

• Use simulation methods to direct drug discovery programs
• Develop capabilities in simulation-based methods by evaluating and incorporating existing methods and working with academic collaborators to drive the underlying science in a beneficial direction for GSK.
• Be an expert resource and consultant for other members of the Molecular Design department
• Prepare and present results to internal and external groups
• Work with others within a matrix organization.

Full details can be found at this link

Posted July 25th 2017

Chemoinformatics Officer : The Institute of Cancer Research, London

We are seeking an experienced Chemoinformatics Officer to join the canSAR team. The appointee will focus on the development and maintenance of software workflows and pipelines for chemical, drug, and pharmacological data integration into the canSAR database, curation of current and new data sources and analysis using open access chemoinformatics toolkits and software. The successful candidate will work in a multidisciplinary team, comprised of 3 software and web developers, a structural bioinformatician and a bioinformatics officer.

Applicants should possess a degree or Masters in chemistry or a similar life science, or related subject. A PhD in computational chemistry, chemoinformatics, medicinal chemistry is highly desirable. Demonstrable experience in chemical database handling, compound registration and chemoinformatics tools is essential.

Full details can be found at this link

Posted May 8th 2017

Lead Software Engineer for Drug Discovery Software Project, Informatics Matters Ltd.

We are seeking an experienced software engineer with background in Java web development, enterprise software architectures and DevOps practices to work on our Squonk Computational Notebook product that is targeted at drug discovery organisations.

For full details look here

Posted April 18th 2017

Chemogenomics Analyst EMBL-EBI

Full details can be found at this link

We are looking to recruit a scientist to support our work for the Horizon 2020 project “Coordinated Research Infrastructures Building Enduring Life-science services” (Corbel). The role is to facilitate scientists in their use of chemogenomics resources by enabling database searching and evaluation of data.

  • To be responsible for liaising with scientists engaged in Corbel and advising on the use of chemogenomics resources to progress their projects;
  • To help in the identification and analysis of bioactivity data from multiple database resources;
  • To construct and utilize appropriate workflows to facilitate the pharmacological profiling of molecules and chemotypes, the identification of potential off-target effects and the development of target prediction models;
  • To identify interoperability gaps between resources and help with developing solutions;
  • To organize and run appropriate training courses for scientists engaged in the Corbel project;

The appointee will report to the ChEMBL Group Leader.

Head of Cheminformatics, BenevolentAI

Full details can be found at this link

We are looking for a Head of Cheminformatics to join the Biomedical Informatics team to help define and implement the cheminformatic R&D goals undertaken by BenevolentAI. You will join a successful and growing team, comprised of cheminformatic and bioinformatic data scientists. Candidates applying for this role will be expected to contribute ideas for internal discussion, and then lead innovative research projects. Essential is the ability to work at the interface of technology and life sciences in a fast-paced environment.

The Role

  • Passion for large-scale chemical information representation, extraction, indexing, analysis and innovation.
  • Contribute towards defining BenevolentAI Drug Discovery cheminformatic corporate strategy.
  • Work within the Biomedical Informatics department to define research objectives and set goals for the team.
  • Disseminate the latest Cheminformatic and Computational Chemistry research trends and developments across the company and identify novel research and application opportunities.
  • Provide cheminformatic and compound design support and analysis for the Drug Discovery programs undertaken by BenevolentAI.
  • Collaborate with members of the Drug Discovery, AI Data Science, Engineering, UX and Product teams to deliver BenevolentAI corporate strategic goals.
  • This role will report to the VP Biomedical Informatics.


  • A PhD in the field of Cheminformatics, Computational Chemistry, or closely related field.
  • 10 years plus experience in developing and applying Cheminformatic and Computational Chemistry approaches within an industrial Drug Discovery setting.
  • Innovator of new ideas and approaches in the Cheminformatic and Computational Chemistry fields of research.
  • Capable of processing and deriving novel insights from large chemical data resources, e.g. ChEMBL and PubChem.
  • Strong programming and technical skills. The individual should be an experienced programmer (preference for Python) and familiar with open source and propriety cheminformatics libraries e.g. RDKit, Cactvs, Schrödinger products and other leading industry toolkits.
  • Prior experience of implementing the following classical computational chemistry techniques: Library design, QSAR, docking, virtual screening, molecular fragmentation, structure-based drug design, pharmacophore generation and analysis, and multi-parameter optimization.
  • Prior experience using Machine Learning techniques in combination with cheminformatic methodologies, in e.g. chemical property predictions, compound design and optimization, etc.
  • Exposure to commonly used bioinformatic tools and methods, e.g. sequence and structure similarity searching.
  • A strong external network of contacts across industry and academia to engage in ideas and knowledge share.
  • Excellent communicator, both verbal and written, with ability to influence at all levels and in across departments.

We offer a great opportunity to do what you like while doing something that will improve and save millions of people lives. Please email your CV and a covering letter to

Cheminformatics Data Scientists, BenevolentAI

Full details can be found at this link

We have a number of open cheminformatics positions in the Biomedical Informatics team; these will be available potentially at entry, mid, or senior levels depending on the background and experience of the candidates. Indicative roles and skill sets are outlined below, but most important to us are strong technical skills and a track record of achievement and innovation.

Indicative Roles/Profile:

  • Cheminformatics Developer: Cactvs, RDKit, KNIME, python, java, API development, external tool integration, relational, NoSQL and graph databases.
  • Cheminformatics Data Scientists 1: Library design, QSAR, multi-parameter optimisation, python, scikit-learn, RDKit, KNIME.
  • Cheminformatics Data Scientist 2: docking, virtual screening, library design, genetic algorithms, QSAR, molecular fragmentation.
  • Cheminformatics Data Scientist 3: structural biology, structure-based drug design, pharmacophores, bioinformatics.
  • Bio/Cheminformatics Data Specialist: strong knowledge of chemistry and biology data sources, chemical and biological text-mining expertise, specialist lexicon development, chemical NER, templated information extraction.


  • Preferably a PhD in cheminformatics, computational biology/chemistry, or drug design.
  • Experience in developing software, databases, and algorithms to support and innovate in drug discovery or biological science. Experience of git and associated services.
  • A firm grasp of the current trends within the drug design and applied machine-learning domains.
  • Ideally, prior experience of working in a commercial setting.
  • Ability to work as part of a team applying agile methodology to tool development and research.
  • An open and interactive working style, drawing on other team members experience and skills to build complex solutions.
  • Confident communicator, both oral and written, with ability to influence at all levels and between departments.
  • Experience in a dynamic, fast-paced, research environment, with a passion to change the world of healthcare.

We offer a great opportunity to do what you like while doing something that will improve and save millions of people lives. Please email your CV and a covering letter to

Scientific Software Developer, Eli Lilly

Full details can be found at this link

to join a dedicated team of researchers providing an outsourced service to one of the top ten largest pharmaceutical companies in the world. This role is offered on a full time, permanent basis and will be based at the client’s site in Surrey which is commutable from London, Oxford, Reading and Guilford.

Key Responsibilities:

  • Development of software in Python to perform defined computational chemistry tasks
  • Maintenance of existing software in Python, Perl, C++ and bash
  • Deployment of software in global, multi-site Linux environment
  • Monitoring of software performance via test suites
  • Documentation of code in version control software
  • Documentation of software for end users and other developers

Required Skills/Experience:

  • Strong software development skill in Python, Perl or C++
  • Degree or PhD in Computer Science, Chemo-Informatics Computational Chemistry or equivalent level of technical experience
  • Experience working with scientific software and chemical structures
  • Good interpersonal and communication skills
  • Ability to make technical presentations to peers

For more information or to apply for this Scientific Software Developer position, please contact Natasha Young on 01246 457722 or

Posted April 3rd 2017

Senior Computational Chemist, AstraZeneca

Full details can be found at this link

As a Senior Computational Chemist you will work collaboratively with medicinal chemists and multidisciplinary project teams to design compounds with improved potency, selectivity, functional activity and/or ADMET properties. By working simultaneously across multiple projects (2-3), in all discovery phases, you will efficiently and pro-actively apply a full-range of drug design and computational chemistry approaches to understand and solve complex problems, identify and drive ligand design strategies within a project and deliver results to timelines that impact the design of compounds for synthesis and testing.  You will contribute to target selection and the initiation of new drug discovery projects and provide input to open cross-project discussions. Dependent on experience you may function as the lead chemist of drug discovery projects.

Being an active and challenging member of drug design teams by both representing high standards of the computational chemistry discipline and using your broad insight into other disciplines will be a core part of this role.  Using your excellent knowledge of modern computational chemistry, methods and algorithms you will identify new opportunities to impact and influence outside of your own project responsibilities.  Additionally, you will be accountable for identifying areas of scientific improvement within computational sciences and their potential for application to projects within AstraZeneca.

You will publish original work and literature reviews in peer reviewed journals and conferences, maintaining an up to date awareness of recent literature and current developments within field of computational chemistry.

Closing date for applications – Feb 10th 2017

Computational Chemist –Domainex

Full details can be found at this link

Domainex has positions available for experienced computational chemists. Using our comprehensive suite of commercial and proprietary software tools, our CADD team deliver tailored solutions to the problems posed by our portfolio of client and in-house drug discovery projects.

Our ideal candidates will be qualified to PhD level and be highly-skilled in small-molecule and protein modelling, preferably conducted in an industrial environment. Expertise in use of the BIOVIA (formerly Accelrys) Discovery Studio™ modelling software, and CCDC’s docking program GOLD™ is highly desirable, as would be additional skills in homology modelling, virtual screening, physicochemical property prediction, and cheminformatics. Excellent organisation and planning skills are essential, to enable working across multiple projects. Communication of results both to assist project teams and directly to client will be required, and a successful candidate may also have the opportunity to take part in business development activities.

As a fast-growing technology company, Domainex offers a stimulating environment in which to work. Staffed with scientists with varying disciplines in a non-hierarchical, matrix structure within a single location, our drug-hunting teams are encouraged to be innovators, work collaboratively and above all to serve the needs of its customers.

If you would like to apply for one of these positions, please send your CV and a covering letter, quoting reference to

To find out more, please visit

Uploaded January 11th 2017

Cheminformatician  — InhibOx

Full details can be found at this LINK

A Cheminformatician or Scientific Programmer with strong and proven computing skills is required to develop new methods in ligand-based virtual screening and to maintain and expand InhibOx’s cheminformatics databases. The position will also involve working with application scientists to develop tools to support our drug discovery portfolio. The ideal candidate would have:

  •  An undergraduate (or postgraduate) degree in computer science or cheminformatics
  •  Experience in the holistic software development process; analysis, specification, coding, testing and documentation. As well as experience using tools which enhance developer productivity (e.g. source control)
  •  Working knowledge of at least some of the following programming languages/technologies: C++, Python, PHP, SQL, Bash, Linux
  •  System administration (e.g. installation of Linux systems, hardware procurement etc.)

Experience of one or more of the following is also desirable:

  •  Work with open source tools, e.g. RDKit and OpenBabel, and be able to modify these according to requirements
  •  Running computing intensive jobs on HPC environments, for example Oracle Grid Engine
  •  Cloud computing (e.g. AWS) for scientific applications
  •  Relational database administration using PostgreSQL

To apply, please send a CV and covering letter, quoting reference SP16-1, to:


Closing date: 23rd December 2016

Computational Chemist — Evotec

Full details can be found at this LINK


  • Work within a team of industry-seasoned molecule designers to deliver computational chemistry support to internal and external discovery programs
  • Work alongside colleagues in Discovery Sciences in an interdisciplinary environment and actively contribute to projects at all stages of the discovery and development process.

Ideal candidate profile:

  • First degree in Chemistry or a related subject
  • PhD or equivalent experience in Computational Chemistry or a related subject
  • Strong presentation and communication skills, and high standard of written work

Expertise & skills (but not limited to):

  • Experience of supporting computational chemistry activities in an industrial setting.
  • Experience of computational medicinal chemistry support
  • Knowledge of structure-based and ligand-based drug design
  • Techniques for virtual screening, cheminformatics, molecular simulation
  • Experience of machine learning and statistical modelling
  • Experience with quantum mechanics (QM) calculations
  • Experience of antibody modelling and ADC design
  • Knowledge of network modelling, pathway analysis, systems approaches
  • Scripting/programming skills (e.g. python, perl, java, C++ etc.)

If you are interested in this position, please visit Evotec’s Career Page at

Posted 8th November 2016




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