Executive Director of Computational Chemistry

Interested in discovering new medicines using a Drug Discovery Engine with experts in structure-based drug design, state-of-the-art computational chemistry, and protein science/biophysics/enzymology? At Nimbus Therapeutics we combine this world-class Discovery Engine with experienced medicinal chemists and a biology team with interests ranging from oncology and inflammation to metabolic diseases. The result is a nimble biotech company with a strong track record of success! Our aim is to apply our unique Discovery Engine to discover new medicines for highly validated targets using these cuttingedge tools. 

Nimbus is recruiting a senior Computational Medicinal Chemist who will be working within and across multi-disciplinary teams to help establish and lead our growing computational chemistry department. The successful candidate will be an industry leading subject matter expert with all aspects of computational chemistry applied to small molecule drug discovery including traditional protein-ligand docking, quantum mechanics, ligand-based optimization methods, cheminformatics, QSAR, and deep/machine learning to lead optimization.  The qualified candidate will be a creative problem solver with a passion for drug discovery and a track record of applying computational chemistry and cheminformatics to solve problems at all stages of the discovery process. Importantly, the candidate will have an established external reputation and broad familiarity with the current state-of-the-art computational tools across the industry as well as a clear understanding of where and when to apply these toolsIn addition to building and mentoring a computational chemistry team, the candidate is also expected to apply computational chemistry to help advance our discovery portfolio. Our successful candidate will be a clear communicator, an enthusiastic team player, and a leader that will be instrumental in shaping the future computational chemistry strategy at Nimbus. 

Principal Duties and Responsibilities 

  • Set strategic direction and vision for the computational chemistry department and revise when needed to adapt to advances in computational medicinal chemistry 
  • Proactively identify and implement new computational chemistry and molecular modeling methods and apply them in our drug discovery and development process 
  • Working closely with medicinal chemists, design and optimize drug candidates using advanced computational techniques such as protein modeling, free energy perturbation, molecular dynamics, QSAR models, molecular docking based on X-ray or homology models, ligand-based design, library design, diversity analysis, conformational analysis, pharmacophore modeling, QSAR, cheminformatics, and/or machine learning models. 
  • Work with leadership to help train, shape and build the computational chemistry team and capabilities at Nimbus 
  • Forge relationships with subject matter experts in computational chemistry from academia and industry 
  • Lead a working group to acquire, implement, and apply structure-based and ligand-based drug design methodology to drive project initiation and progression 
  • Make key intellectual contributions to progress our in-house research programs and perform in silico tractability assessments and assist in the prioritization of new targets 
  • Work closely with discovery scientists to identify and apply the best in silico methods to help solve key issues on their projects 



  • PhD. in computational chemistry or chemistry, biochemistry, biophysics, or a related scientific field with a computational focus and 18+ years of experience in an industrial medicinal chemistry setting. 
  • Strong external reputation and peer reviewed publication record of applying computational chemistry techniques to drive drug discovery projects from target selection to clinical candidate 
  • Experience with introducing new concepts/software/comp chem principles into previous organizations 
  • Experience in leading strategic working groups and/or workstreams that apply computational chemistry to drug discovery 
  • Record of success as a leader on programs that progressed important novel agents into clinical trials 
  • Demonstrated experience leading and functioning within strong multi-disciplinary project teams and strategic workstreams 
  • Experience and demonstrated understanding of all aspects of modern drug discovery including target selection, hit-finding, medicinal chemistry, DMPK principles, multi-parameter optimization, and clinical candidate selection 
  • A comprehensive understanding of cheminformatics, data mining and visualization, ligand and structure-based design, conformational analysis, and pharmacophore optimization 
  • Experience in applying molecular dynamics to inform on medicinal chemistry design elements 
  • Extensive experience with scientific software such as Schrödinger/CCG/OpenEye/Cresset, Pipeline Pilot, Spotfire, and any other computational chemistry software useful for drug discovery. 
  • Experience with programming and deep/machine learning as applied to chemistry is a plus 

A Snapshot of Nimbus 

Our Science  

At Nimbus, we design breakthrough medicines. Utilizing our powerful structure-based drug discovery engine, we create potent and selective small molecule compounds targeting proteins that are known to be fundamental drivers of pathology in highly prevalent human diseases and which have proven difficult for other drug makers to tackle. With a decade-plus track record of success, we’ve built a world-class team in both computationally driven drug discovery and early clinical development while continuing to move the needle for patients.  

Our Culture 

Nimbus is a close-knit company (our employees are Nimbi, if you are curious!) that values a fast-paced, entrepreneurial, intellectual-stimulating, and collaborative environment. We live by our Core Values: Integrity, a Passion for Excellence, Teamwork, and Authentic Communication and strive to build a community where we bring out the best in each other professionally and personally.  

Our Company 

Founded in 2009, Nimbus is a private, growing biotechnology company headquartered in Cambridge, Massachusetts. Learn more about us by going to www.nimbustx.com 

Join Nimbus. We are making a difference and you can too. 

Nimbus is an equal opportunity employer. We do not discriminate on the basis of race, color, gender, gender identity, sexual orientation, age, religion, national or ethnic origin, disability, protected veteran status or any other basis protected by applicable law. Nimbus does not accept unsolicited resumes from any source other than directly from candidates. 


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