Amines are important building blocks in the chemical industry, serving as intermediates in the manufacture of agrochemicals, surfactants, polymers, pharmaceuticals, solvents and dyes. Among the technologies for amine synthesis, the direct amination of alcohols with ammonia stands out as an atom-efficient and environmentally benign route, since water is generated as…
The talk will present the development and impact of a range of capabilities including microscale and nano scale HTE, and high-throughput electrochemistry. Innovations in synthetic chemistry across modalities (small molecules to macrocyclic peptides) with a lens toward medicinal chemistry applications will be described. In addition, the development of chemistry reaction…
In this Webinar I will discuss the complexity associated with some Pd-catalyzed cross-coupling reactions (e.g. in terms of Pd catalyst speciation and reaction outcomes). I will then describe how we have used the Chemspeed ISYNTH platform, in tandem with other techniques and methods, to examine a complicated Pd-catalyzed cross-coupling involving the reaction…
This presentation will look at some of the challenges and progress made in automating Chemical HTE and associated flow of data between systems. Biography Simon gained his MChem in Chemistry from the University of York in 2002 and has spent the majority of his career in AstraZeneca’s Chemical Development department.…
Automated executions of chemical synthesis and discovery has risen as a critical enabling technology. New tools combining advanced robotics with experiment planning by machine learning, known as self-driving labs, are now attainable. However, the optimal deployment of these technologies remains under development, requiring a recursive design-make-build cycle dedicated to tuning…
Numerous disciplines, such as image recognition and machine translation, have been revolutionized by using machine learning (ML) to leverage big data. In organic synthesis, providing accurate chemical reactivity prediction with ML models could assist chemists with reaction prediction, optimization, and mechanistic interrogation. This talk will cover the Doyle group’s efforts…
Chromatographic Data are the main source of information for any work involving the synthesis or analysis of small molecules – We have developed a software package for the analysis of chromatographic data termed MOCCA. It allows the export of data from the acquisition instruments to a vendor-independent and non-proprietary data…
The synthesis of molecular materials and supramolecular systems is challenging – in part because their formation and self-assembly is strongly influenced by reaction environment. We use three approaches to control supramolecular synthesis and/or self-assembly: 1) tuning the building blocks;1 2) varying the interaction strength between building blocks,2and 3) controlling the reaction…
The vast space of all theoretical open shell transition metal catalysts challenges conventional experimentation or computation (i.e., with density functional theory, DFT). I will describe how we have built tailored representations for accelerating the prediction of open shell transition metal complex properties and subsequently extended this effort to prediction of…
Traditionally, discovery in catalysis is an empirical process that is mostly reliant on human knowledge and intuition and often involves extensive, iterative trial-and-error screening rather than quantitative predictions. This is a consequence of the very large and highly multidimensional search space where even minor changes in the catalyst structures can…
