Opportunities and challenges for machine learning-assisted enzyme engineering
Enzymes can be engineered at the level of their amino acid sequences to optimize key
properties such as expression, stability, substrate range, and catalytic efficiency─ or even to …
properties such as expression, stability, substrate range, and catalytic efficiency─ or even to …
Designing chemical reaction arrays using phactor and ChatGPT
High-throughput experimentation is a common practice in the optimization of chemical
synthesis. Chemists design reaction arrays to optimize the yield of couplings between …
synthesis. Chemists design reaction arrays to optimize the yield of couplings between …
Miniaturization of popular reactions from the medicinal chemists' toolbox for ultrahigh-throughput experimentation
N Gesmundo, K Dykstra, JL Douthwaite, YT Kao… - Nature …, 2023 - nature.com
Miniaturization is a tactic employed in many technologies to accelerate discovery through
parallelized data collection. The miniaturization of chemical synthesis to the limits of …
parallelized data collection. The miniaturization of chemical synthesis to the limits of …
Organopalladium Catalysis as a Proving Ground for Data-Rich Approaches to Reaction Development and Quantitative Predictions
J Lu, DC Leitch - ACS Catalysis, 2023 - ACS Publications
With the advent of high-throughput methods for both computation and experimentation, data-
rich approaches to discovering and understanding chemical reactions are becoming ever …
rich approaches to discovering and understanding chemical reactions are becoming ever …
Reaction Space Charting as a Tool in Organic Chemistry Research and Development
EL Baró, P Nadal Rodríguez… - Advanced Synthesis …, 2024 - Wiley Online Library
The chemical and reaction spaces are incredibly vast and special procedures are required
to study them. Their complex and multiparametric nature encompass myriads of compounds …
to study them. Their complex and multiparametric nature encompass myriads of compounds …
Building Block-Centric Approach to DNA-Encoded Library Design
PR Fitzgerald, A Dixit, C Zhang… - Journal of Chemical …, 2024 - ACS Publications
DNA-encoded library technology grants access to nearly infinite opportunities to explore the
chemical structure space for drug discovery. Successful navigation depends on the design …
chemical structure space for drug discovery. Successful navigation depends on the design …
[HTML][HTML] Thiophene-fused γ-lactams inhibit the SARS-CoV-2 main protease via reversible covalent acylation
Enzyme inhibitors working by O-acylation of nucleophilic serine residues are of immense
medicinal importance, as exemplified by the β-lactam antibiotics. By contrast, inhibition of …
medicinal importance, as exemplified by the β-lactam antibiotics. By contrast, inhibition of …
High-Throughput Capillary Liquid Chromatography Using a Droplet Injection and Application to Reaction Screening
The cycle time of a standard liquid chromatography (LC) system is the sum of the time for the
chromatographic run and the autosampler injection sequence. Although LC separation …
chromatographic run and the autosampler injection sequence. Although LC separation …
[HTML][HTML] Mass spectrometric assays monitoring the deubiquitinase activity of the SARS-CoV-2 papain-like protease inform on the basis of substrate selectivity and …
Abstract The SARS-CoV-2 papain-like protease (PL pro) and main protease (M pro) are
nucleophilic cysteine enzymes that catalyze the hydrolysis of the viral polyproteins …
nucleophilic cysteine enzymes that catalyze the hydrolysis of the viral polyproteins …
Baldwin and Whitehead's Manzamine Alkaloids Biosynthesis Hypothesis Involves a Finely Tuned Reactivity of Acrolein: Automated Extraction of Reactivity Patterns …
Inspired by the multicomponent reaction-type scenario involving fatty dialdehydes, a
nitrogen source, and acrolein, as a key C3 unit, put forward by Baldwin and Whitehead to …
nitrogen source, and acrolein, as a key C3 unit, put forward by Baldwin and Whitehead to …