Principal Scientist Computational Chemistry
Principal Scientist Computational Chemistry
Posted on :
23-05-2025
Employer Active
1 Vacancy
Job Alert
You will be updated with latest job alerts via emailValid email field required
Send jobs
Share
Send me jobs like this
Job Alert
You will be updated with latest job alerts via emailValid email field required
Send jobs
Job Description
About the role
We are seeking an accomplished and selfmotivated principal scientist with exceptional interpersonal and problemsolving 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 highquality 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 builtin 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 ( and one structured around ADMET predictions ( We are looking for a Principal Scientist to lead the scientific direction and execution of our ADMET network. This is a highimpact 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 handson 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 missiondriven team building cuttingedge AI systems for drug discovery and life sciences and you know what it takes to create impact this role is for you.
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 highquality 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 builtin 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 ( and one structured around ADMET predictions ( We are looking for a Principal Scientist to lead the scientific direction and execution of our ADMET network. This is a highimpact 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 handson 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 missiondriven team building cuttingedge 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 stateoftheart 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 opensource 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 usecases 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 highvalue use case.
- Lead multiple data preparation efforts in ADMET and demonstrate measurable progress in model performance and realworld 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.
- Expertlevel knowledge of all stateofthe 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 scientific initiatives in drug discovery and in driving execution on ambitious modeling plans.
- Expertlevel knowledge on ADMET models understand how they fit in the drug discovery lifecycle and how to engage with stakeholders to create impact.
- Deep experience with ADMET data including assay protocols and data harmonization.
- Expert skills in machine learning scientific computing data analysis and cloud computing.
Bonus points if
- Built/trained ADMET machine learning models using contemporary architectures (e.g. Graph Neural Networks Transformers ).
- Experience in federated learning privacypreserving ML or secure model training.
- Published in toptier ML or biology journals/conferences (e.g. NeurIPS ICML Nature Methods Bioinformatics).
- Experience with working in a consortium and aligning with multiple external stakeholders.
- Contributed to opensource ML or cheminformatics tooling.
What we offer you
- Industrycompetitive compensation incl. earlystage virtual share options
- Remotefirst working work where you work best whether from home or a coworking space near you
- Great suite of benefits including a wellbeing budget mental health benefits a workfromhome budget a coworking stipend and a learning and development budget
- Regular team lunches and social events
- Generous holiday allowance
- Quarterly All Hands meetup at our Berlin HQ or a different European location
- A fun diverse team of missiondriven individuals with a drive to see AI and ML used for good
- Plenty of room to grow personally and professionally and shape your own role
About Apheris
Apheris powers federated life sciences data networks addressing the critical challenge of accessing proprietary data locked in silos due to IP and privacy concerns. Publicly available datasets are insufficient to train highquality ML models that meet industry requirements. Our product addresses this by enabling life sciences organizations to collaboratively train higher quality models on complementary data from multiple parties. We are now doubling down on two key areas of interest: structural biology and ADMET.
Logistics
Our interview process is split into three phases:
- Initial Screening: If your application matches our requirements we invite you to an initial video call to explore the fit. In this 3045 minutes interview you will get to know us and the role. The interviewer will be interested in your relevant experiences and skills as well as answer any question on the company and the role itself that you may have.
- Deep Dive: In this phase a domain expert from our team will assess your skills and knowledge required for the role by asking you about meaningful experiences or your solutions for specific scenarios in line with the role we are staffing.
- Final Interview: Finally we invite you for up to three hours of targeted sessions with our founders talking about our culture and meeting future coworkers on the ground.
Required Experience:
Staff IC
Employment Type
Full-Time
Key Skills
Report This Job
Disclaimer: Drjobpro.com is only a platform that connects job seekers and employers. Applicants are advised to conduct their own independent research into the credentials of the prospective employer.We always make certain that our clients do not endorse any request for money payments, thus we advise against sharing any personal or bank-related information with any third party. If you suspect fraud or malpractice, please contact us via contact us page.
