Big data and artificial intelligence (AI) methodologies for computer-aided drug design (CADD)
JW Lee, MA Maria-Solano, TNL Vu… - Biochemical Society …, 2022 - portlandpress.com
There have been numerous advances in the development of computational and statistical
methods and applications of big data and artificial intelligence (AI) techniques for computer …
methods and applications of big data and artificial intelligence (AI) techniques for computer …
Machine learning in Alzheimer's disease drug discovery and target identification
C Geng, ZB Wang, Y Tang - Ageing Research Reviews, 2023 - Elsevier
Alzheimer's disease (AD) stands as a formidable neurodegenerative ailment that poses a
substantial threat to the elderly population, with no known curative or disease-slowing drugs …
substantial threat to the elderly population, with no known curative or disease-slowing drugs …
Potential for chemistry in multidisciplinary, interdisciplinary, and transdisciplinary teaching activities in higher education
JG Hardy, S Sdepanian, AF Stowell… - Journal of Chemical …, 2021 - ACS Publications
For some professionally, vocationally, or technically oriented careers, curricula delivered in
higher education establishments may focus on teaching material related to a single …
higher education establishments may focus on teaching material related to a single …
A direct-to-biology high-throughput chemistry approach to reactive fragment screening
RP Thomas, RE Heap, F Zappacosta, EK Grant… - Chemical …, 2021 - pubs.rsc.org
Methods for rapid identification of chemical tools are essential for the validation of emerging
targets and to provide medicinal chemistry starting points for the development of new …
targets and to provide medicinal chemistry starting points for the development of new …
Can one hear the shape of a molecule (from its Coulomb matrix eigenvalues)?
J Schrier - Journal of Chemical Information and Modeling, 2020 - ACS Publications
Coulomb matrix eigenvalues (CMEs) are global 3D representations of molecular structure,
which have been previously used to predict atomization energies, prioritize geometry …
which have been previously used to predict atomization energies, prioritize geometry …
Exploring the anti-gout potential of sunflower receptacles alkaloids: A computational and pharmacological analysis
K Wang, H Cui, K Liu, Q He, X Fu, W Li… - Computers in Biology and …, 2024 - Elsevier
Gout, a painful condition marked by elevated uric acid levels often linked to the diet's high
purine and alcohol content, finds a potential treatment target in xanthine oxidase (XO), a …
purine and alcohol content, finds a potential treatment target in xanthine oxidase (XO), a …
Scaffold searching of FDA and EMA-approved drugs Identifies lead candidates for drug repurposing in Alzheimer's Disease
S Shityakov, EV Skorb, CY Förster… - Frontiers in Chemistry, 2021 - frontiersin.org
Clinical trials of novel therapeutics for Alzheimer's Disease (AD) have consumed a
significant amount of time and resources with largely negative results. Repurposing drugs …
significant amount of time and resources with largely negative results. Repurposing drugs …
Selection of mexican medicinal plants by identification of potential phytochemicals with anti-aging, anti-inflammatory, and anti-oxidant properties through network …
OS Barrera-Vázquez, SA Montenegro-Herrera… - Biomolecules, 2023 - mdpi.com
Many natural products have been acquired from plants for their helpful properties. Medicinal
plants are used for treating a variety of pathologies or symptoms. The axes of many …
plants are used for treating a variety of pathologies or symptoms. The axes of many …
Automated exploration of prebiotic chemical reaction space: Progress and perspectives
Prebiotic chemistry often involves the study of complex systems of chemical reactions that
form large networks with a large number of diverse species. Such complex systems may …
form large networks with a large number of diverse species. Such complex systems may …
Natural products as a major source of candidates for potential senolytic compounds obtained by in silico screening
OS Barrera-Vázquez, GA Magos-Guerrero… - Medicinal …, 2023 - ingentaconnect.com
Background: Preclinical studies suggest that senolytic compounds such as quercetin (a
natural product) and dasatinib (a synthetic product) decrease senescent cells, reduce …
natural product) and dasatinib (a synthetic product) decrease senescent cells, reduce …