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AI PostDoc Computational Chemistry

Requistion ID:  1391

Copenhagen, N/A, DK

Date:  02-Nov-2020

2-year Postdoc in AI Computational Chemistry  



Lundbeck is a global pharmaceutical company with approximately 5,000 employees across 55 countries specialized in psychiatric and neurological disorders. At Lundbeck we are highly committed to improving the quality of life of people living with brain disease. The Computational Chemistry department is part of the Division of Molecular Discovery and Innovation within Lundbeck Research. The department currently consists of 4 scientists and is based at Lundbeck’s headquarters in Valby, Copenhagen.  

The Computational Chemistry department is responsible for all Computational Chemistry/Computer-Assisted Drug Design (CADD), and Structural Biology efforts in Lundbeck Research. We are fully integrated into the discovery process, working with scientists from multiple disciplines from the earliest stage of target validation through hit/lead identification to optimization of compounds for clinical development. Some of our key responsibilities are to support the chemistry and biologics programs with structural understanding, idea generation, and predictive modelling using rational design. The group is continuously looking into new technologies, and recently we started an effort in building an Artificial Intelligence platform for Medicinal Chemistry. We are now looking for a Postdoc to be part of this effort and to make the platform even more accessible to Medicinal Chemistry.  


Your job and key responsibilities 

Your key job is to develop algorithms using machine and deep learning applied to medicinal chemistry. You will work cross functionally in close collaboration with computational chemists, medicinal chemists, and data scientists. The main objective is to apply developed codes directly in running drug discovery projects, scout for new technology developments and evaluate them to ensure improved algorithms and added value for our platform. For best possible outcome you will be part of defining and executing the AI strategy to Medicinal Chemistry. Additionally, you will be responsible for effective delivery of tasks to foster project progression, as well as to lead or contribute to other initiatives for the enhancement of Lundbeck’s AI platform. Furthermore, you will work as a keen team player, and be able to operate independently in an effective, motivated and highly communicative way.  


We offer 

We offer you the opportunity to join a team of highly qualified colleagues, where you can have an impact on creating and implementing the internal AI platform for Medicinal Chemistry. Furthermore, you will have excellent possibilities for scientific and personal development. 



You are an enthusiastic and motivated scientist with comprehensive experience in building AI tools for Medicinal Chemistry, with the following profile: 

  • PhD in a relevant subject  
  • Fluency in Python is required  
  • Strong machine learning background with proficiency in modern ML frameworks (PyTorch, TensorFlow etc) 
  • Experience with: 
  • Generative models e.g. GAN or LSTM 
  • querying relational databases 
  • RESTful APIs 
  • active learning or multi-parameter optimisation 
  • cheminformatics toolkits like RDKit, OpenEye, etc. is a plus 
  • Some knowledge of medicinal chemistry to understand the drug design process, and how issues can be resolved is preferred 
  • Experience and understanding of Predictive Models, including pitfalls with over-fitting, data unbalance, confidence, etc. 
  • skills in communicating with non-experts 
  • team player with a can-do attitude 
  • fluent in written and oral English 



Your application 

We look forward to receiving your application before 1 December 2020 and should include a cover letter with curriculum vitae as well as the names and contact details for two references. We will conduct interviews as we receive applications.  

We also recommend that you have a look at our website, LinkedIn and Instagram.



Lundbeck is a global pharmaceutical company specialized in brain diseases. For more than 70 years, we have been at the forefront of neuroscience research. We are tirelessly dedicated to restoring brain health, so every person can be their best.
Millions of people worldwide live with brain diseases, and far too many suffer due to inadequate treatment, discrimination, a reduced number of working days, early retirement, and other unnecessary consequences. Every day, we strive for improved treatment and a better life for people living with brain diseases – we call this Progress in Mind.
Read more at www.lundbeck.com/global/about-us/progress-in-mind
Our approximately 5,800 employees in more than 50 countries are engaged in the entire value chain throughout research, development, production, marketing, and sales. Our pipeline consists of several R&D programs, and our products are available in more than 100 countries. We have research centers in Denmark and the US, and our production facilities are located in Denmark, France, and Italy. Lundbeck generated revenue of DKK 17 billion in 2019 (EUR 2.3 billion; USD 2.6 billion).

For additional information, we encourage you to visit our corporate site www.lundbeck.com, and connect with us on Twitter at @Lundbeck and via LinkedIn.