Automatic Generation of 3D Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD

Abstract

<p>Digital chemistry aims to define a hard link from the top abstraction layer in chemistry down to the synthesis, but this is difficult in traditional glassware since it is not possible to explicitly link the architecture with the unit operations. By 3D printing the synthesis modules in the precise order to affect the synthesis, it is possible to create digitally encoded reactors for chemical synthesis in ‘reactionware’. However, creation of these devices requires a specific skillset for CAD modelling which few synthetic chemists have. Herein, we describe an intuitive system, ChemSCAD, for the creation of digital reactor models based on the chemical operations, physical parameters and synthetic sequence to produce a given target compound. We demonstrate the ability of the ChemSCAD system to translate the gram-scale batch synthesis of the anti-viral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anti-cancer agent Lomustine (batch yield 65% over two steps) in purities ≥96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a single database repository where all the information necessary to critically evaluate, and improve upon, reactionware syntheses can be easily shared and versioned.</p>

Routescore: Punching the Ticket to More Efficient Materials Development

“…To demonstrate the usefulness of the RouteScore for addressing this challenge, we selected a drug, modafinil, which has many known synthetic routes (Table S3). − For each route (Figure ), we determined the required human time on the basis of our own estimates (see the Supporting Information for details) and calculated the RouteScore. The synthetic routes vary from a patented industrial-scale preparation to a milligram-scale synthesis performed to screen modafinil’s anti-inflammatory activity …”

A 3D Printer in the lab: not only a toy

“…Cronin's group proved this by printing cubes with different functionalities, and the single synthetic and purification steps are performed by simply turning the 3D printed object to move the solutions from one block to another (Figure 3d). [46][47][48] The group has also shown that with Polypropylene (PP) as 3D printed material, it is possible to make vessels stable to high temperatures and pressure. [49] 3D printing is also employed in analytical chemistry, another field that extensively uses 3D printing versatility for designing and printing separation devices, flow cells, mixers, concentrators, and more.…”

A 3D Printer in the lab: not only a toy

“…Cronin's group proved this by printing cubes with different functionalities, and the single synthetic and purification steps are performed by simply turning the 3D printed object to move the solutions from one block to another (Figure 3d). [38][39][40] The group has also proven that with Polypropylene (PP) as 3D printed material, it is possible to make vessels stable to high temperatures and pressure. [41] 3D printing is also employed in analytical chemistry, another field that extensively uses 3D printing versatility for designing and printing separation devices, flow cells, mixers, concentrators, and more.…”