Opportunities and challenges for machine learning-assisted enzyme engineering

J Yang, FZ Li, FH Arnold - ACS Central Science, 2024 - ACS Publications
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 …

Designing chemical reaction arrays using phactor and ChatGPT

B Mahjour, J Hoffstadt, T Cernak - Organic Process Research & …, 2023 - ACS Publications
High-throughput experimentation is a common practice in the optimization of chemical
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 …

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 …

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 …

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 …

[HTML][HTML] Thiophene-fused γ-lactams inhibit the SARS-CoV-2 main protease via reversible covalent acylation

L Brewitz, L Ibbotson, E Salah, S Basak… - Chemical …, 2024 - pubs.rsc.org
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 …

High-Throughput Capillary Liquid Chromatography Using a Droplet Injection and Application to Reaction Screening

Y Xin, SW Foster, DM Makey, D Parker… - Analytical …, 2024 - ACS Publications
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 …

[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 …

L Brewitz, HTH Chan, P Lukacik… - Bioorganic & Medicinal …, 2023 - Elsevier
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 …

Baldwin and Whitehead's Manzamine Alkaloids Biosynthesis Hypothesis Involves a Finely Tuned Reactivity of Acrolein: Automated Extraction of Reactivity Patterns …

A Leblond, A Nguyen, C Alcover, K Leblanc… - Organic …, 2024 - ACS Publications
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 …