Simulations of Chemical Reactions: The Digital Organic Chemist

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Have you ever hit a dead end in your quest for scientific discovery? Don't fret, we at Quantistry understand the feeling. Overcoming that challenge was the driving force behind the creation of our simulation platform for R&D - QuantistryLab.

Think of it as a virtual lab, where you can experiment with your ideas at the atomistic level and uncover unexpected solutions that you did not even considered before. With just a web browser (no need for coding!), you can run multiple simulations simultaneously, making high throughput screening a breeze. 

Peep Into the Black Box of Chemical Reactions 
Simulating chemical reactions has always been a goal for chemists, and now with the emergence of new synthetic methods and routes, think of C-H activation and organocatalysis, there is a growing trend of experimentalists and theorists working more closely together than ever before.  

Simulations provide detailed potential energy surfaces and help rationalize experimental observations like kinetics, reaction intermediates, isotope effects, and stereochemistry. 

Diels-Alder Reaction Path – Quantistry Lab

Meet Our DOC, the Digital Organic Chemist 
And that's where the Digital Organic Chemist (DOC) comes in. With DOC, you can harness state-of-the-art techniques from machine learning and quantum chemistry to gain valuable insights into organic synthesis. Explore reaction paths, obtain structural, mechanistic, and energetic information, and conduct conformer searches – before even stepping foot in the lab.  

DOC also includes a weighted spectra simulation feature, such as IR and NMR, to help you characterize your reaction products and estimate their properties. 

Machine-Learning Based Retrosynthesis 
Our machine learning tool for retrosynthesis enables you to quickly and accurately identify potential synthesis routes to your desired product. By screening through vast amounts of chemical data, it allows you to identify potential synthetic pathways. Use this power to streamline your research and accelerate the pace of your discoveries. 

Machine Learning Retrosynthesis – Quantistry Lab

Full Energetic Characterization and Solvent Effects 
DOC is a powerful computational tool that also makes use of quantum chemistry to estimate the energetics of chemical reactions. This means that you can now follow the reaction path and gain valuable thermodynamic and kinetic insights into the process. 

By estimating activation and reaction energies, you can choose the best synthetic routes and evaluate the most likely reaction path as well as earn valuable atomistic details of the reaction mechanism. All this can help you get to know your reaction and optimize it for your specific needs. 

In addition, with DOC you can easily estimate the effects of different solvents or employ more advanced models to evaluate the best solvent to drive a reaction mechanism. 

Reaction Path Retrosynthesis – Quantistry Lab

Full Spectra Analysis 
After identifying the best synthetic paths, DOC can further characterize reactants, products, transition states, and intermediates through a range of simulated spectroscopic techniques, including IR, NMR, and UV/vis. By factoring in temperature-driven statistical contributions, our tool provides a more accurate spectral analysis – an essential step for organic chemists to identify their compounds and ensure the success of the reaction. 

Spectral Analysis – Quantistry Lab

Molecular Properties and Chemical Space Exploration 
And as a bonus feature, DOC lets you explore the chemical space around a desired input structure, generating analogs and automatically determining key molecular properties to identify new possible leads for further investigations. 

The Digital Organic Chemist Main Features: 

  • Machine-learning based retrosynthesis 

  • Quantum chemical structural, energetic, and spectral characterization  

  • Intuitive evaluation of molecular properties and chemical space exploration 

Simulating Chemical Reactions Has Never Been So Easy 
At Quantistry we have one goal - to democratize simulations and spark the creativity of curious minds. And to do that, we created the world’s most intuitive simulation platform. All you need is a web browser. So, what are you waiting for? Let your imagination run wild. Click and simulate experiments by harnessing the power of cutting-edge technology. 

Try QuantistryLab and take the results of your work to the next level. Who knows what groundbreaking ideas you'll come up with next?!