AI/ML chemical synthesis startups

An overview of AI/ML startups 🚀 transforming retrosynthesis

AI/ML chemical synthesis startups

Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules (Recent advances in artificial intelligence for retrosynthesis). So far, different AI and computer-aided tools have been developed like MCTS, 3N-MCTS, ReTReK, RetroPathRL, BioNavi-NP, G²Retro, Graph2Edits, RetroRanker and many more (AI/ML tools for planning and execution of chemical synthesis), and this newsletter is an overview of AI Startups dedicated to retrosynthesis:

⚗ Chemical.ai in Shanghai China offers the ChemFamily products, including ChemAIRS (an AI-empowered retrosynthesis platform), ChemAIOS (an intelligent laboratory management system), ChemAIoT (a human-machine collaboration platform) and ChemAILab (provides automated chemical synthesis service), based on its proprietary retrosynthesis algorithm as a standard closed data loop to enhance chemical synthesis efficiency. In particular, ChemAIRS offers synthetic predictions by combining big data with continuous-learning chemical rules and optimizing algorithms, and is capable of supporting the integration of millions of internal Electronic Lab Notebook (ELN) data. ChemAIRS can reduce the total route steps by 20-70% by integrating tens of millions of enterprise BB (Building Block) data, thus helping chemists to find shorter and more valuable potential routes for synthesis.

Chemical.ai is already working with Pfizer to implement their ChemAIRS AI-aided synthetic route-design system and evaluate its potential applications for drug discovery and development, and has announced strategic collaborations with:

• Livzon Medicine, a leading pharmaceutical group integrating R&D, production and sales in China,

• Chemaxon headquartered in Budapest, a leading chemical and biological software development company that provides solutions for biotech and pharma,

• XuanZhu BioPharm in China (a subsidiary of Sihuan Pharmaceutical), owns a number of biology companies covering from drug discovery, preclinical research, clinical development and sales,

• Scilligence in US, an innovation leader of web-based cheminformatics and bioinformatics solutions for life sciences R&D,

• NovAliX in France, a world-leading Drug Discovery CRO company,

• CarbonSilicon AI in China, a technology company focusing on new drug development, and

• many more.

In 2022, Chemical.AI announced the completion of Series B rounding of nearly $14M (100 million RMB) and was recognised as a "China High-Tech Enterprise". 

⚗ Chemify spun out of 15 years of research at the University of Glasgow UK aims to digitize chemistry and produce solutions to run chemical code for drug discovery, chemical synthesis and materials discovery. They have an extendable chemical execution architecture for chemical synthesis that can automatically read the literature, leading to a universal autonomous workflow. The robotic synthesis code can be corrected in natural language without any programming knowledge, and is hardware independent. This chemical code can then be combined with a graph describing the hardware modules and compiled into platform-specific, low-level robotic instructions for execution (A universal system for digitization and automatic execution of the chemical synthesis literature).

On August 02, 2023, Chemify announced funding of $43M including a Series A led by Triatomic Capital, joined by new investors including Hong-Kong based Horizon Ventures, US-based Rocketship Ventures, Possible Ventures, Alix Ventures, Scotland-based Eos, and the UK Government Innovation Accelerators program. Existing investor BlueYard Capital also participated in the round. And on 13 September 2023, Dewpoint Therapeutics announced a collaboration with Chemify to expedite the discovery of molecules that target cancer and neurodegeneration.

⚗ Once a chemical reaction is planned, an holistic approach for the automation of chemical synthesis can follow. For example this can be done with the Chemputer platform operated by the Chempiler program—developed as a generalized standard which incorporates codified standard recipes, or chemical codes, for molecular synthesis—that accepts codified synthesis procedures from a scripting language called Chemical Assembly (ChASM). In the end, Chempiler is able to control the robotic operations so that users can directly run chemical synthesis reactions without manual reconfiguration. This system had been validated by the successful synthesis of three pharmaceutical compounds: diphenhydramine hydrochloride, rufinamide and sildenafil, without any human intervention, and with yields and purities of products comparable with or better than those achieved manually.

⚗ ChemAlive sA (Lausanne, Vaud, Switzerland 2014) is an OpenSaaS automation environment focused on applying a mix of technologies, including quantum mechanics calculations and ML, for accurate prediction of chemical reactions and molecular properties, as well as modeling processes for drug discovery research. In 2020, ChemAlive launched ConstruQt an automatic quantum chemistry for molecular and structural design on the web. They also have InteraQt (Structure-based quantum dynamics and QM/MM docking tool), ReaQt (Automatic reaction modeling for reactive fragment libraries and mechanism studies) and SpeQtra (Spectroscopy prediction (UV-vis, NMR, IR, Raman)). The ChemAlive's services can be applied to Oil and Gas, Fine Chemicals, Drug Discovery and Materials Chemistry industries. Among their clients you can find evonik, Danone, SpiroChem, Firmenich, Valsynthese and Aramco Service Company.

⚗ DeepMatter was spun out from the University of Glasgow like Chemify and is focused on ML powered by SmartChemistry—with synthesis design tools utilizing an advanced knowledge base that combines reaction data, real time sensor data and outcomes—and by ChemIntelligence—their proprietary AI algorithms that can learn relationships of any complexity from experiments, even when the underlying physics is not well-understood. Their cloud-based platform allows reaction data to be consumed from multiple data sources to provide a cleansed, harmonized and categorized repository for the exploitation of reaction data through APIs, search tools and ML/AI learning. In 2021, DeepMatter signed a partnership with the University of Leeds in UK to use its AI software to control laboratory equipment. In 2022, DeepMatter quit the London Stock Exchange after 16 years as a PLC.