Computational Chemistry Scientist

Octant Bio

Octant Bio

Emeryville, CA, USA
Posted on Monday, December 11, 2023


Octant is a well-backed team of experienced scientists and entrepreneurs at the frontiers of biology, chemistry, and computation. We are a small molecule therapeutics company scaling drug discovery to navigate the complexity of human diseases using an integrated platform combining synthetic biology, genomics, computation and high-throughput chemistry.

Octant is an equal opportunity company that values diversity, equity, and inclusion. We welcome applicants of all backgrounds. We’re committed to fostering an inclusive and supportive work environment for everyone.


Octant is looking for an experienced scientist to establish our Computational Chemistry function. You will identify the optimal tools and drive the strategic application of computational methods across all phases of the drug discovery process. You will partner closely with your Chemistry, Compute, and Biology colleagues to advance a diverse portfolio of small molecule drug discovery programs and expand our Navigator platform. You will be a key strategic contributor to hit-finding and medicinal chemistry campaigns. You are motivated by Octant’s mission and have a team-first mindset. You bring strong technical skills with cutting-edge computational methods, excellent communication, and an ability to thrive in a dynamic and fast-paced environment.


  • Establish the core functions of Computational Chemistry at Octant, selecting the optimal tools and deploying them within the chemistry team
  • Provide mentorship and strategic input to medicinal chemists to drive compound design, using approaches such as: structure-based design, homology models, ligand-based approaches, and predictive models
  • Apply modern computational methods toward the design of nanoscale libraries for high throughput SAR expansion
  • Partner closely with Data Science on cheminformatic analyses of complex data sets, merging key insights with medicinal chemistry strategies
  • Leverage large data sets to build predictive models (e.g., on-target activity, ADME) using a range of methods such as QSAR, random forest, deep learning
  • Utilize physics-based approaches such as molecular dynamics and free energy perturbation methods
  • Monitor the field to identify novel computational tools and technologies, including open source tools, to complement the Octant Navigator capabilities
  • Experience the multiple facets of a startup including recruiting, planning technical strategy, and building out new teams


  • Have a Ph.D. in computational chemistry or a related field
  • Have approximately 5 years of experience working in an industrial drug discovery setting
  • Have deep experience with standard small molecule computational chemistry tools such as Schrödinger LiveDesign, Orion, rdkit
  • Have experience with cheminformatic tools, such as CDD, Spotfire and Torx
  • Have a track record of accomplishments using structure-based design and/or ligand-based design
  • Have a proven track record of effective cross-functional collaboration
  • Are excited about implementing novel techniques to support Octant R&D
  • Are detail-oriented and thrive in a fast-paced, collaborative, team-oriented startup environment

The expected annual base salary for this role is in the range of $160,000 to $210,000, depending on experience level. We offer health benefits (medical, dental, vision), equity, and 401(k) matching.

Octant is located in Emeryville, California.


Octant’s Platform, “The Navigator,” is an expanding set of drug discovery and development capabilities using scaled approaches that empirically explore and engineer biology and chemistry. The biology and chemistry platforms work in a virtuous cycle with each other, and are enabled by automation and compute:

  • Biology Platform – Cellular Intelligence – Octant's biology platform uses high-throughput approaches to design, build, and test human cell models that interrogate cellular and biophysical mechanisms implicated in disease. We use Cellular Intelligence to deeply explore how drugs and genetics impact those mechanisms that might be at play and correlate them with clinical outcomes. This enables us to identify druggable mechanisms and develop target candidate profiles. These assays then also serve as our screening infrastructure to discover molecules that achieve our desired target profiles.
  • Chemistry Platform – HT-SAR – Octant’s chemistry platform uses high-throughput and nano-scale synthetic chemistry to identify and iteratively improve chemical starting points that interact with the cellular and biophysical mechanisms implicated in our target disease pathways. HT-SAR enables us to drive suboptimal hits towards molecules that meet our candidate profiles, engineering them into high-quality lead molecules and ultimately drugs.

We bring both sides of this platform together through custom software, automation, and data science to drive speed, scale, and learnings in order to drive week-to-week progress on our drug programs.