The FUERZA method and its modifications have greatly improved the generation of accurate force field parameters from electronic structure calculations. The QFUERZA method presented here addresses some...

This paper presents the open-source machine learning model PATTCH, which predicts the reaction feasibility and site-selectivity of aromatic C─H thianthrenation reactions. The model was built using bo....

We present Precedent Finder, a cheminformatics search tool for locating relevant reaction information in chemical reaction databases. Precedent Finder is a multiobjective optimization, in that it retr...

We present Precedent Finder, a cheminformatics search tool for locating relevant reaction information in chemical reaction databases. Precedent Finder is a multiobjective optimization, in that it re...

The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

A double cyclization strategy, involving sequential ruthenium-catalyzed azide alkyne cycloaddition (RuAAC) and hydrogen borrowing, allows the rapid assembly of tricyclic 1,5-fused 1,2,3-triazole piper...

The direct thianthrenation of aromatic C–H bonds is a valuable late-stage functionalization strategy that can assist, for example, the development of new drugs. We herein present a predictive computat...

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Route scouting, process research and development, and large-scale synthesis of phenol-substituted pyridopyridazinones (azaphthalazinones) and phthalazinones are reported. For the introduction of one o...

The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational mo...

Aminocarbonylations are versatile reactions amenable to applications in convergent synthesis and isotope labeling. Herein, a mechanistic study of a previously reported visible-light-promoted aminocarbonylation of unactivated alkyl iodides is presented. This study combines in situ spectroscopy, computational chemistry, and organic chemistry techniques. A T1 excited-state promoted ligand dissociation in concert with an atom transfer radical addition was uncovered as a likely first step in the mechanism, instead of the usual three-center oxidative addition. Improvement in the reaction yield was achieved by optimizing the reaction based on mechanistic insights. This took the form of promoting a computationally uncovered cationic carbonylation pathway with the use of bidentate ligands.

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Herein, we report the direct carboxylation of unactivated secondary alkyl bromides enabled by the merger of photoredox and nickel catalysis, a previously inaccessible endeavor in the carboxylation are...

We have employed computational methods to investigate the iridium-catalyzed allylic substitution leading to the formation of enantioenriched allyl carbamates from carbon dioxide (CO2). The reaction occurs in several steps, with initial formation of an iridium-allyl, followed by nucleophilic attack by the carbamate formed in situ from CO2 and an amine. A detailed isomeric analysis shows that the rate-determining step differs for the (R)- and (S)-pathways. These insights are essential for understanding reactions involving enantioselective formation of allyl carbamates from CO2.