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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 …
functionalization, has revolutionized the field of organic synthesis. Over the past decade …
Late-stage C–H functionalization offers new opportunities in drug discovery
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 …
the introduction of late-stage functionalization (LSF) methodologies. C–H functionalization …
C–H activation
Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
Extending machine learning beyond interatomic potentials for predicting molecular properties
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 …
chemical processes and materials. ML provides a surrogate model trained on a reference …
SELFIES and the future of molecular string representations
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 …
applications to challenging tasks in chemistry and materials science. Examples include the …
Reactions in single-molecule junctions
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 …
catalysis, nanotechnology and materials science. Transforming one compound or material …
Accelerated chemical science with AI
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 …
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 …
functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine …
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds: Focus Review
Asymmetric hydroalkoxylation of alkenes constitutes a redox-neutral and 100% atom-
economical strategy toward enantioenriched oxygenated building blocks from readily …
economical strategy toward enantioenriched oxygenated building blocks from readily …
Biocatalysed synthesis planning using data-driven learning
Enzyme catalysts are an integral part of green chemistry strategies towards a more
sustainable and resource-efficient chemical synthesis. However, the use of biocatalysed …
sustainable and resource-efficient chemical synthesis. However, the use of biocatalysed …