AIMC Topic: Biological Products
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Computational prediction of complex cationic rearrangement outcomes.
Nature
Nov 15, 2023
Recent years have seen revived interest in computer-assisted organic synthesis. The use of reaction- and neural-network algorithms that can plan multistep synthetic pathways have revolutionized this field, including examples leading to advanced natur...
PET/CT-based deep learning grading signature to optimize surgical decisions for clinical stage I invasive lung adenocarcinoma and biologic basis under its prediction: a multicenter study.
European journal of nuclear medicine and molecular imaging
Sep 19, 2023
PURPOSE: No consensus on a grading system for invasive lung adenocarcinoma had been built over a long period of time. Until October 2020, a novel grading system was proposed to quantify the whole landscape of histologic subtypes and proportions of pu...
Artificial intelligence for natural product drug discovery.
Nature reviews. Drug discovery
Sep 11, 2023
Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have le...
Virtual screening strategy for anti-DPP-IV natural flavonoid derivatives based on machine learning.
Journal of biomolecular structure & dynamics
Jul 24, 2023
Flavonoids, especially their inhibitory effect on DPP-IV activity, have been widely recognized for their antidiabetic effects. However, the variety of natural flavonoid derivatives is very rich, and even subtle structural differences can lead to seve...
Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations.
Molecular diversity
Jul 18, 2023
Parkinson's disease is characterized by a multifactorial nature that is linked to different pathways. Among them, the abnormal deposition and accumulation of α-synuclein fibrils is considered a neuropathological hallmark of Parkinson's disease. Sever...
Patient groups in Rheumatoid arthritis identified by deep learning respond differently to biologic or targeted synthetic DMARDs.
PLoS computational biology
Jun 2, 2023
Cycling of biologic or targeted synthetic disease modifying antirheumatic drugs (b/tsDMARDs) in rheumatoid arthritis (RA) patients due to non-response is a problem preventing and delaying disease control. We aimed to assess and validate treatment res...
Sulfur-containing marine natural products as leads for drug discovery and development.
Current opinion in chemical biology
May 29, 2023
Among the large series of marine natural products (MNPs), sulfur-containing MNPs have emerged as potential therapeutic agents for the treatment of a range of diseases. Herein, we reviewed 95 new sulfur-containing MNPs isolated during the period betwe...
Artifical intelligence: a virtual chemist for natural product drug discovery.
Journal of biomolecular structure & dynamics
May 26, 2023
Nature is full of a bundle of medicinal substances and its product perceived as a prerogative structure to collaborate with protein drug targets. The natural product's (NPs) structure heterogeneity and eccentric characteristics inspired scientists to...
A deep learning and docking simulation-based virtual screening strategy enables the rapid identification of HIF-1α pathway activators from a marine natural product database.
Journal of biomolecular structure & dynamics
Apr 10, 2023
Artificial Intelligence is hailed as a cutting-edge technology for accelerating drug discovery efforts, and our goal was to validate its potential in predicting pharmacological inhibitors of EGLN1 using a deep learning-based architecture, one of its ...
Developing a Knowledge Graph for Pharmacokinetic Natural Product-Drug Interactions.
Journal of biomedical informatics
Mar 17, 2023
BACKGROUND: Pharmacokinetic natural product-drug interactions (NPDIs) occur when botanical or other natural products are co-consumed with pharmaceutical drugs. With the growing use of natural products, the risk for potential NPDIs and consequent adve...
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