Artificial intelligence for drug discovery.

Senior Computational Chemist

San Francisco
Job Type
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About the role

Atomwise is a leading artificial intelligence (AI) drug discovery company in San Francisco, CA. We develop and use patented AI technology to help companies and universities discover and develop small molecules that will improve human health and agricultural productivity. We are looking for a senior computational chemist (CADD) to join our production team. The production team is in charge of identifying customer needs, implementing the most suitable solution, executing projects using Atomwise technologies, and communicating results.

Our customers are scientists; you should be, too. Results should be considered guilty until proven innocent: sanity checking, skepticism, problem-solving, analysis, and investigation are our constant companions. You should be comfortable discussing and reasoning about projects with the precision necessary to deliver what the customer needs, and possess enough clear articulable pragmatism to get things done even in the face of inevitable and unavoidable ambiguity.

You will

  • Interact with customers to understand their project requirements.
  • Generate and analyze predictive results, and deliver these to our clients.
  • Communicate our results and capabilities through scientific publications.
  • Analyze, curate, and automate the processing of our biochemical databases.
  • Help to develop our modeling software.


  • Ph.D. in chemistry, biology or a related field.
  • Extensive knowledge of medicinal chemistry.
  • Minimum 3 years of experience in lead optimization at a pharmaceutical company.
  • Experience in Computer-Aided Drug Design: structure/ligand-based drug design, molecular docking, virtual screening, QSAR, pharmacophore modeling, PK/PD data analysis and modeling.
  • Comfortable on the Linux command-line.
  • Undergraduate knowledge of statistics.
  • The right person for this role has a can-do attitude. No task is too small.


  • Good knowledge of Python, Perl, Bash, or related scripting languages.
  • Statistical modeling.
  • Experience with cloud computing environments (AWS/Azure/GCE).

Compensation & benefits

  • Competitive salary, commensurate with experience
  • Stock compensation plan – you’ll be an Atomwise co-owner
  • Platinum health, dental, and vision benefits
  • 401k with 4% match
  • Funding for professional development and conference attendance
  • Generous parental leave
  • Flexible work schedule
  • Great colleagues

Atomwise is an equal opportunity employer and strives to foster an inclusive workplace.  Our mission is to develop better medicines faster, and we know that we need a diverse team to develop medicines that serve diverse populations.  Accordingly, Atomwise does not make any employment decisions (including but not limited to, hiring, compensation, and promotions) on the basis of race, religion, color, national origin, gender, gender identity, sexual orientation, age, veteran status, disability status, or any other characteristics protected by applicable federal, state, and local law.

We strongly encourage people of diverse backgrounds and perspectives to apply.

Atomwise_ is not currently offering visa sponsorships for any position. Please only apply if eligible to work in the U.S._

Pursuant to the San Francisco Fair Chance Ordinance, we will consider for employment qualified applicants with arrest and conviction records.

Why you should join Atomwise

Atomwise Inc. patented the first deep learning technology for structure-based small molecule drug discovery. This AI technology harnesses millions of data points and thousands of protein structures to solve problems that a human chemist would take many lifetimes to solve. Atomwise has partnered with some of the world's largest pharmaceutical and agtech companies and with more than 100 leading academic institutions and hospitals, to tackle the challenges of discovering and developing better drugs and agrochemicals. Atomwise has raised over $50 million from leading venture capital firms to support the development and application of its AI technology.