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 …
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules
GM Ghiandoni, E Caldeweyher - Scientific Reports, 2023 - nature.com
Hydrogen bonding is an interaction of great importance in drug discovery and development
as it may significantly affect chemical and biological processes including the interaction of …
as it may significantly affect chemical and biological processes including the interaction of …
An open-source framework for fast-yet-accurate calculation of quantum mechanical features
We present the open-source framework kallisto that enables the efficient and robust
calculation of quantum mechanical features for atoms and molecules. For a benchmark set …
calculation of quantum mechanical features for atoms and molecules. For a benchmark set …
Metatranscriptomic RNA-Seq Data Analysis of Virus-Infected Host Cells
RNA sequencing (RNA-seq) analysis of virus-infected host cells enables researchers to
study a wide range of phenomena involving host-virus interactions. This includes genomic …
study a wide range of phenomena involving host-virus interactions. This includes genomic …
Transcriptome-based analysis for understanding the effects of mutations in neurodegenerative diseases
Neurodegenerative diseases are the most common cause of death after cancer. They are
characterized by gradual loss of neurons, resulting in a spectrum of symptoms ranging from …
characterized by gradual loss of neurons, resulting in a spectrum of symptoms ranging from …
Bulky phosphine ligands promote palladium-catalyzed protodeboronation
The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an
undesirable side reaction with water that consumes the boronic acid derivatives required for …
undesirable side reaction with water that consumes the boronic acid derivatives required for …
[PDF][PDF] NEW ASPECT OF CODE AUTOMATION FOR WEB APPLICATION FRAMEWORK
MABINW ANUAR - 2023 - eprints.utm.my
ABSTRACT The adoption of Web Application Framework in Web Application (WA)
development has superseded the conventional development method due to the productive …
development has superseded the conventional development method due to the productive …