Late-stage functionalization for improving drug-like molecular properties

NJ Castellino, AP Montgomery, JJ Danon… - Chemical …, 2023 - ACS Publications
The development of late-stage functionalization (LSF) methodologies, particularly C–H
functionalization, has revolutionized the field of organic synthesis. Over the past decade …

Late-stage C–H functionalization offers new opportunities in drug discovery

L Guillemard, N Kaplaneris, L Ackermann… - Nature Reviews …, 2021 - nature.com
Over the past decade, the landscape of molecular synthesis has gained major impetus by
the introduction of late-stage functionalization (LSF) methodologies. C–H functionalization …

C–H activation

T Rogge, N Kaplaneris, N Chatani, J Kim… - Nature Reviews …, 2021 - nature.com
Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …

Extending machine learning beyond interatomic potentials for predicting molecular properties

N Fedik, R Zubatyuk, M Kulichenko, N Lubbers… - Nature Reviews …, 2022 - nature.com
Abstract Machine learning (ML) is becoming a method of choice for modelling complex
chemical processes and materials. ML provides a surrogate model trained on a reference …

SELFIES and the future of molecular string representations

M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey… - Patterns, 2022 - cell.com
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad
applications to challenging tasks in chemistry and materials science. Examples include the …

Reactions in single-molecule junctions

H Chen, C Jia, X Zhu, C Yang, X Guo… - Nature Reviews …, 2023 - nature.com
Develo** new materials is a long-standing goal that extends across the fields of synthesis,
catalysis, nanotechnology and materials science. Transforming one compound or material …

Accelerated chemical science with AI

S Back, A Aspuru-Guzik, M Ceriotti, G Gryn'ova… - Digital …, 2024 - pubs.rsc.org
In light of the pressing need for practical materials and molecular solutions to renewable
energy and health problems, to name just two examples, one wonders how to accelerate …

Hybrid machine learning approach to predict the site selectivity of iridium-catalyzed arene borylation

E Caldeweyher, M Elkin, G Gheibi… - Journal of the …, 2023 - ACS Publications
The borylation of aryl and heteroaryl C–H bonds is valuable for the site-selective
functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine …

Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds: Focus Review

JL Kennemur, R Maji, MJ Scharf, B List - Chemical Reviews, 2021 - ACS Publications
Asymmetric hydroalkoxylation of alkenes constitutes a redox-neutral and 100% atom-
economical strategy toward enantioenriched oxygenated building blocks from readily …

Biocatalysed synthesis planning using data-driven learning

D Probst, M Manica, YG Nana Teukam… - Nature …, 2022 - nature.com
Enzyme catalysts are an integral part of green chemistry strategies towards a more
sustainable and resource-efficient chemical synthesis. However, the use of biocatalysed …