Computational Chemistry Automation Software

Market context

Molecular modeling plays a significant role in the Dutch economy, as it underpins innovation in key sectors such as chemicals, biotechnology, and energy, reducing research costs and accelerating time-to-market1,2

As the world’s second-largest agricultural exporter, the Netherlands is actively replacing chemical pesticides with biological alternatives to meet SDG23. Researchers use molecular modeling to design RNA molecules that precisely “switch off” vital genes in pests without harming beneficial insects or the environment4

At Wageningen University (WUR), scientists are modeling the behavior of natural compounds to understand how they repel insects at the molecular level and to develop effective repellents based on them5.

References
  1. Goldbeck, Gerhard. “The economic impact of molecular modelling of chemicals and materials.” Goldbeck Consulting (2012)
  2. Lin X, Li X, Lin X. A Review on Applications of Computational Methods in Drug Screening and Design. Molecules. 2020 Mar 18;25(6):1375. doi: 10.3390/molecules25061375
  3. Sustainable Development Report 2025 — https://dashboards.sdgindex.org/profiles/netherlands/
  4. Chunyu Fan, Zekai Li, Zhiping Xu, Yangyang Yang, and Xuhong Qian Journal of Agricultural and Food Chemistry 2026 74 (9), 7367-7384 DOI: 10.1021/acs.jafc.5c15509
  5. Bino, R. J. (2003). “De smaak van een tomaat en de geur van goed onderzoek. Wageningen Universiteit. https://edepot.wur.nl/38559

Problems

  • Despite the digitalization of the 21st century, scientists are forced to use the Text-based User Interface (TUI) as they did in the 1980s. Using the TUI increases the task execution time more than twice compared to using the Graphical User Interface (GUI)1.
  • Scientists are forced to use a lot of freestanding and disintegrated software components. Since that they should convert incompatible formats manually and in fact integrate these components by themselves.
  • Often context switching disrupts a scientists’ workflow and lowers their productivity.

Almost 40% of scientist’s workday is wasted.
About €25000 per year per scientist is wasted for non-profitable routines2.

References
  1. https://pmc.ncbi.nlm.nih.gov/articles/PMC2655855/#t1-amia-0125-s2007
  2. https://www.payscale.com/research/NL/Job=Senior_Research_Scientist%2C_Biotechnology/Salary

  • To reproduce an experiment it is required to have completely identical computation pipeline. When scientists use many components it is hard work to match versions and settings in these chains.
  • If any proprietary component is used in the core of a pipeline it renders as additional costs for reproducers. Such pipelines can be reproduced only by scientist with the same proprietary software.
  • Due to lack of versioning it is almost impossible to guarantee that a pipeline has exactly the same settings between experiments.

Reproducibility — the core principle of scientific knowledge.
About 47% of scientific articles in biomedical researches are not verifiable due to irreproducibility1.

References
  1. Cobey KD, Ebrahimzadeh S, Page MJ, Thibault RT, Nguyen P-Y, Abu-Dalfa F, et al. (2024) Biomedical researchers’ perspectives on the reproducibility of research. PLoS Biol 22(11): e3002870. https://doi.org/10.1371/journal.pbio.3002870

  1. Top-tier chemical software costs (€15,000 to €50,000 per year per license) are unaffordable for small and medium research groups1,2.
  2. The market is primarily oriented to big-pharma and does not respond to other chemists needs.
  3. While using such expensive software, non-pharmaceutical research groups also pay for the irrelevant features for they work.
  4. Underfunded research groups are forced to use open source solutions, which are free but require much more advanced programming and configuration skills, slowing down the science.

Small and medium scientific groups are in the “market shadow”.
While big pharma has sport-cars, they are still pedestrians.

References
  1. https://www.strategicmarketresearch.com/market-report/molecular-modeling-market
  2. Goldbeck, Gerhard. “The economic impact of molecular modelling of chemicals and materials.” Goldbeck Consulting (2012)

Product

Showcase

Pricing

We offer a flexible pricing policy designed to ensure access to our best solutions even for underfunded research groups. The community version is completely free and still provides essential research tools.

Community


  • Integrated 3D editor
  • Local Click-to-Compute
  • Control panel for running experiments
  • Versioning of experiment
  • Empirical analysis
  • Community support

Free

open source

Professional


  • Integrated 3D editor
  • Local Click-to-Compute
  • Control panel for running experiments
  • Versioning of experiment
  • Empirical analysis
  • Cluster Administrator Panel
  • Remote Click-to-Compute
  • Enterprise support
  • Perpetual fallback license

€999

annually per user

€99

annually per GPU

Cloud


  • Community and Pro subscription
  • Managed infrastructure
  • Top-tier GPUs
  • Web-based control panel
  • Integration with VSCode
  • On-demand payment

€0.05

per minute, per GPU

Roadmap

Product development

  • Problem-solution validation

Fundraising and marketing

  • Market and customer segments mapping
  • Prepare advertisement materials
  • Initial ecosystem contacts

Legal and administrative operations

  • Agreement with the facilitator
  • Start facilitation program
  • Legal entity registration (VOF)
  • Business bank account

  • Release MoleoStudio Community Edition 1.0
  • Open source community engagement
  • Solution validation and feedback loop
  • Commercial support of early adopters

  • Partnership outreach
  • Pilot partner search
  • Refining marketing and go-to-market plans
  • Funding opportunities research

  • Release Moleo Studio Professional 1.0
  • Pilot project execution
  • Refining business model 
  • Updating operational planning
  • Subsidy and grant outreach

Contacts

Any questions? Don’t hesitate to reach us!