9 hasil untuk "Kenneth Atz"
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Artikel Jurnal
QMugs, quantum mechanical properties of drug-like molecules
Measurement(s) Quantum Mechanics Technology Type(s) density functional theory
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Artikel Jurnal
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
Generative Deep Learning holds promise for mining the unexplored “chemical universe” for new drugs. Here, the authors demonstrate the de novo design of phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors for the PI3K/Akt pathway in human tumor cells.
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Artikel Jurnal
G–PLIP: Knowledge graph neural network for structure-free protein–ligand bioactivity prediction
Protein–ligand interactions (PLIs) determine the efficacy and safety profiles of small molecule drugs. Existing methods rely on either structural information or resource-intensive computations to predict PLI, casting doubt on whether it is possible to perform structure-free PLI predictions at low…
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Artikel Jurnal
Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening
Abstract Enhancing the properties of advanced drug candidates is aided by the direct incorporation of specific chemical groups, avoiding the need to construct the entire compound from the ground up. Nevertheless, their chemical intricacy often poses challenges in predicting reactivity for C-H…
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Artikel Jurnal
Prospective de novo drug design with deep interactome learning
Abstract De novo drug design aims to generate molecules from scratch that possess specific chemical and pharmacological properties. We present a computational approach utilizing interactome-based deep learning for ligand- and structure-based generation of drug-like molecules. This method…
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Artikel Jurnal
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-dimensional optimization
Abstract The rapid and economical synthesis of novel bioactive compounds remains a hurdle in drug discovery efforts. This study demonstrates an integrated medicinal chemistry workflow that effectively diversifies hit and lead structures, enabling an acceleration of the critical hit-to-lead…
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Artikel Jurnal
Enhancing Drug Discovery and Development through the Integration of Medicinal Chemistry, Chemical Biology, and Academia-Industry Partnerships: Insights from Roche’s Endocannabinoid System Projects
The endocannabinoid system (ECS) is a critical regulatory network composed of endogenous cannabinoids (eCBs), their synthesizing and degrading enzymes, and associated receptors. It is integral to maintaining homeostasis and orchestrating key functions within the central nervous and immune systems…