Principal Scientist Computational Chemistry

About the role

We are seeking an accomplished and self-motivated principal scientist with exceptional interpersonal and problem-solving skills to join our team.

At Apheris, we power federated data networks in life sciences to address the data bottleneck in training highly performant ML models. Publicly available, molecular datasets are insufficient to train high-quality ML models that meet industry requirements. Our product addresses this by hosting networks where biopharma organizations collaboratively train higher quality models on their combined data. The Apheris product is a set of drug discovery applications - enriched with the proprietary data of network participants. Our federated computing infrastructure with built-in governance and privacy controls ensure that the data IP and ownership always stays with the data custodians.

We currently focus on two key platforms: one centered around protein structure and binding predictions (https://www.apheris.com/join-a-network/admet), and one structured around ADMET predictions (https://www.apheris.com/join-a-network/admet). We are looking for a Principal Scientist to lead the scientific direction and execution of our ADMET network. This is a high-impact role that aims to transform how pharmaceutical companies work collectively to improve their modeling capabilities. The ultimate goal is to accelerate drug discovery research globally and to improve patient lives at scale.
 
You will lead the scientific interactions with the pharmaceutical partners in the network and will work closely with our leadership team on scientific strategy. This is also a hands-on role, developing, applying and advancing state of the art deep learning models. In the consortium, you function as the scientific authority on data preparation pipelines, data harmonization, and experimental design. While this is not a people management role, you will also guide and mentor other engineers and researchers on a content level. You have a deep understanding of the full drug discovery process, and you bring in deep scientific ADMET, pharmacokinetics, and toxicity expertise. Fluently communicating complex concepts with external scientific stakeholders comes naturally for you.

While this role currently focuses on the ADMET network, Apheris is preparing for additional networks in drug discovery and we expect you will make scientific impact here as well. If you want to be part of a mission-driven team building cutting-edge AI systems for drug discovery and life sciences – and you know what it takes to create impact – this role is for you.

What you will do

• Drive the scientific approach for development and benchmarking of state-of-the-art ADMET models on distributed, unseen external data. 
• Influence strategic decisions on data strategy, experimentation design and benchmarking. 
• Scientific lead for our ADMET network of pharmaceutical companies to define data preprocessing, selection, harmonization, and benchmarking strategies for novel training tasks.
• involving ADMET data. This also includes mentor internal team members on scientific content level. 
• Contribute to publications or open-source contributions where relevant.
•  Act as the scientific leader of our ADMET consortium and work with various scientific and other stakeholders within an international consortium context.
• Design appropriate experimental methodologies for benchmarking novel ADMET prediction models.
• Develop a deep technical understanding of the Apheris product and how it maps to the current ADMET use-cases we are working on. Take ownership of an ADMET experimentation methodology. Develop a roadmap and experiment plan for preparing data and adapting models to one high-value use case. 
• Lead multiple data preparation efforts in ADMET and demonstrate measurable progress in model performance and real-world impact. Mentor colleagues and set strategic direction for the domain.

You should apply if

• You successfully employed cutting edge machine learning models or tools to drive drug discovery programs.
• Expert-level knowledge of all state-of-the art models in computational drug discovery, including MD, FEP, ADMET models, multitask learning, graph neural network approaches, …  
• Highly collaborative and strong communicator.
• Organized with effective time management and planning skills.
• Driven and conscientious: proactively identifies opportunities to contribute scientifically and organizationally to promote a culture of innovation and inclusion.
• A PhD in computational chemistry, cheminformatics, computational biology or bioinformatics, at least 5 years of professional expertise in drug discovery. 
• Experience in leading strategic scient