Lead Computational Chemist


Sydney, Australia Remote

Full time

Sep 21

Psylo is a biotech company developing medications inspired by psychedelics found in nature. Our goal is to produce next-generation neuropsychiatric therapeutics which are accessible to a broader patient population. See more about us here:

  • Psylo is based at the University of New South Wales and was recently named a Top 100 Innovator. - https://www.theaustralian.com.au/business/top-innovators
  • Chief Scientist Sam Banister peaks with Hamilton Morris about medical chemistry and Psylo - https://www.youtube.com/watch?v=WZ0fcCTyvDU
  • CSIRO, Australia’s national health agency, collaborates with Psylo to evaluate neuroplasticity of novel psychedelic compounds - https://www.csiro.au/en/news/News-releases/2022/PSYLO-engages-CSIRO-to-evaluate-neuroplasticity-of-novel-psychedelic-compounds

Why It’s Great to Work Here

We work at Psylo because mental illness affects us all in some way, our current approaches are not good enough, and psychedelics provide a novel framework for developing new solutions. We are driven by a desire to effect positive change in the world; to leave the world a little better than we found it— campsite rules.

In addition to our deep sense of purpose, we love working here because:

  • We are an innovative, collaborative, young company: we believe in partnerships, collaboration, and honesty so that we act fast, efficiently, and smart.
  • Flexibility of hours: While we do have core hours for teamwork, we are a group of school picker uppers, late night lab rats, cross-time-zone collaborators, morning swimmers, and lunchtime gym nuts.
  • Flexibility of location: While we do have a lab and office and do like face to face interaction, we know that it’s sometimes easier to work from home / cafe / plane / beach house.
  • Employee Share Plan: We want all of our employees to be invested in more than just their individual outcomes. All employees can participate in our employee share plan.
  • Wonderful office: We work on the beautiful campus of University of New South Wales, which means we have a lot of green space, have a great discounted fitness centre a few buildings away, are on public transportation routes, and have tons of students around to keep us young.

Our Values

Head imagery feature prominently in our branding, it also serves as an acronym for our values, which we try to weave into how we operate and interact as a team. These are:

  • Honesty (& Hunger): We value transparency, internally and externally, and we're hungry to succeed, and learn - which is how we get so much done
  • Empathy: We have a patient-centric mindset, everything we do is for people who are suffering and have limited options for treatment.
  • Accountability: We do what we say. We recently established a penalty system where team members late to meetings donate to Black Dog Institute, a mental-health research non-profit. Proceeds from our online store all go the same institute.
  • Diversity: We crave delivery of opinion, background, POV. Our team members have Australian, American, Chinese, Fijian, Swiss, Canadian, and Turkish backgrounds. We are dedicated to including as many people as we can, and frequently host community-interest events for the general public to provide an interactive forum for discussion around the science of psychedelic medicine.
  • Self-reliance: We value enterprise thinking and proactivity. We work independently, but communicate often.


We are seeking a highly motivated and intellectually curious scientist to lead our Computational Drug Design team. In addition to providing scientific and technical leadership, they will contribute to a "predict-first" culture where predictive models generate testable hypotheses in chemistry, biology, and pharmacology.

The successful candidate will own the business’ efforts in two primary areas of computational chemistry: designing and implementing large scale virtual docking campaigns to discover novel psychedelic chemotypes in vast areas of uncharted chemical space, and advancing our “In-psylico” platform, a virtual assay for assessing the desirable pharmacological properties of the molecules we design before experimental validation.


  • Drive a culture of innovation in molecular design, act as Psylo’s subject matter expert in computational chemistry
  • Apply a variety of computational chemistry methods to improve potency, selectivity, and ADME properties of lead compounds.
  • Develop hypotheses to understand ligand-protein interactions and SAR by assimilating and interpreting data using modelling and data-mining technologies.
  • Leverage physics-based and machine learning approaches to NCE design to develop new IP.
  • Perform computational experiments and data analyses that accelerate the discovery of high-quality drug candidates.
  • Stay up to date with the latest developments in computational chemistry,especially SBDD and machine learning/AI by continuous exposure to the latest scientific publications and conferences.
  • Work collaboratively with the CSO and other team members to advance multiple NCE programs to IND filing.
  • Contribute to the writing of project proposals, research grants, patents, and scientific papers.


  • Ph.D. degree in computational chemistry, biophysics, or related disciplines..
  • Competitive track record of publications/patents/grants in drug discovery.
  • Advanced knowledge of medicinal and computational chemistry principles and demonstrated application of these techniques to drug discovery projects.
  • Extensive experience in structure-based drug design, including docking, homology modelling, molecular dynamics simulation, and free energy calculation; ligand-based drug design, including pharmacophore modelling, QSAR, 3D-QSAR, pharmacophore- or shape-based database searching, combinatorial library design, fragment-based drug discovery, and target focused library construction.
  • Experience with commercial and/or open-source molecular modelling and data mining software and cheminformatics tools, such as Maestro, MOE, Stardrop, Data Warrior, Spotfire, Knime, etc.
  • Excellent communication, organisation, and time management skills.
  • Demonstrated ability to troubleshoot and problem solve.
  • Capable of working independently and as part of a multidisciplinary team.
  • Experience with the structural biology of GPCRs or 5-HT receptors, or the pharmacology of psychedelics is highly desirable.

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Psychedelic inspired medications to treat mental illness