21 March 2023

Design, Experiment, Understand: How SmartChemistry® elevates chemical discovery

At deepmatter®, we know that discovering novel molecules means more than experimentation - not only for chemists, but for the people relying on our discoveries to create new medicines. That’s why we developed SmartChemistry®, our powerful solution that empowers chemists to work on an unprecedented scale and bring innovations to light more efficiently. But what is SmartChemistry®, and how can it have such a large impact on the field of experimental chemistry?

Read on to discover the key formula that underpins SmartChemistry®, and how it supports chemists from the design phase of drug discovery, through to experimentation and analysis.

What is SmartChemistry®?
Powered by innovative machine learning technology, SmartChemistry® is our end-to-end solution for streamlining chemical experimentation. Through a combination of advanced data collection and analysis tools, including reaction data, real time sensor data and outcomes, SmartChemistry® has been designed to elevate your experimental process.

The model focuses on three key stages of drug discovery: design, experimentation and understanding. By honing in on these elements of the process, SmartChemistry® enables chemists to undertake their own work, while simultaneously benefitting from the support and automation of our innovative machine learning algorithms.

Our approach combines AI-powered products into one solution, providing everything laboratories need to amplify their research. Find out how our machine learning method helps chemists to design, experiment and understand their syntheses.

Step 1. Design
Finding the best route to molecular synthesis traditionally requires a lengthy process of trial and error, which takes significant time and effort from chemists to execute. But with the help of SmartChemistry®, generating novel concepts can be efficient and effective. Our advanced design tools are based on the best structured reaction databases available to quickly and intelligently generate appropriate synthetic routes for experimentation.

The suggestions made by our powerful machine learning algorithms are also informed by up-to-date information, ensuring chemists have varied options available to them. And with the addition of sustainability scores, chemists can access more influential information from the very start of the process.

We understand that choosing the right route for experimentation requires careful consideration of a variety of factors, which is why SmartChemistry® is equipped to provide guidance towards optimal reaction conditions, chemical availability, experiment costs and health and safety considerations. With SmartChemistry®, you can enter into your experiments well-informed and confident that the steps taken are moving you forward.

Step 2. Experiment
During your experiments, all data is crucial for improving the process and advancing your discovery. Even old information can be useful in providing guidance for current experiments, but it can be tricky to maintain all the information you need. With SmartChemistry®, our real time monitoring tools collate your data as it is generated and save it in our cloud-based platform, enabling you to access the information you need from anywhere. And once it’s there, it stays put - meaning that our machine learning model can use your legacy data sets to make better predictions about future experiments. 

All monitoring tools are integrated with your lab instruments to ensure the most accurate readings and data sets. The data is combined to form both real time monitoring and post run association of analytical data in a single run record, so you have everything you need in one place. Plus, chemists can add notes and observations to the same record, ensuring that the entire experiment is captured in the recordings.

As our cloud-based approach offers secure access from anywhere, SmartChemistry® is at the forefront of enabling dissemination and collaboration across the world, 

Step 3. Understand
Once your data is collected, it is always available for review, download and analysis whenever you need it, and access to the aggregated data is provided in our cloud-based platform.

Based on insights from your data, paired with our structured data sets, our machine learning model can even offer analysis and predictions for the most optimal experimental conditions. From yield and purity during synthesis to make up of formulations, the full-service approach of SmartChemistry® can help you better understand the intricacies of your approaches, providing better insights into your next steps to novel drug discovery.

There’s more to experimentation than results - it involves a time-consuming process of discovery, failings, and gradual steps forward based on insightful learnings. With SmartChemistry®, we aim to streamline this process for chemists everywhere and help you discover novel drugs with accuracy and efficiency.

To find out more about how SmartChemistry® can elevate the chemical experimentation in your laboratory, why not speak to one of the experts at deepmatter® today.