Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Kangway V. Chuang"'
Autor:
Colin A. Grambow, Hayley Weir, Christian N. Cunningham, Tommaso Biancalani, Kangway V. Chuang
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-9 (2024)
Abstract Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and optimization. However, accurate, fast, and scalable methods for modeling macrocycle
Externí odkaz:
https://doaj.org/article/ab3300a15e9b4d60996b80fdf5758f0c
Autor:
Ziqi Tang, Kangway V. Chuang, Charles DeCarli, Lee-Way Jin, Laurel Beckett, Michael J. Keiser, Brittany N. Dugger
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-14 (2019)
Convolutional neural networks have been applied to various areas of medical imaging and histology. Here the authors develop an automated approach using interpretable neural networks to determine Alzheimer’s disease plaque and cerebral amyloid angio
Externí odkaz:
https://doaj.org/article/ba915e392b8548368af02fe9f5bed428
Publikováno v:
Journal of Medicinal Chemistry. 63:8705-8722
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::804ad54af01f42bbf02e8b3466907e40
https://doi.org/10.1021/acs.jmedchem.0c00385
https://doi.org/10.1021/acs.jmedchem.0c00385
Publikováno v:
Journal of medicinal chemistry. 63(16)
The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of informatics-driven research have relied on expert-designed molecular descriptors to establish qu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7db03618c0f2f6982980ba9dd947f2db
https://pubmed.ncbi.nlm.nih.gov/32366098
https://pubmed.ncbi.nlm.nih.gov/32366098
Autor:
Kangway V. Chuang, Michael J. Keiser
Publikováno v:
ACS Chemical Biology. 13:2819-2821
New machine learning methods to analyze raw chemical and biological data are now widely accessible as open-source toolkits. This positions researchers to leverage powerful, predictive models in their own domains. We caution, however, that the applica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cb0070ee94fe9555a3db77ec69be24f
https://doi.org/10.1021/acschembio.8b00881
https://doi.org/10.1021/acschembio.8b00881
Autor:
Kangway V. Chuang, Ziqi Tang, Laurel A. Beckett, Brittany N. Dugger, Charles DeCarli, Lee-Way Jin, Michael J. Keiser
Publikováno v:
Nature communications, vol 10, iss 1
Nature Communications, Vol 10, Iss 1, Pp 1-14 (2019)
Nature Communications
Nature Communications, Vol 10, Iss 1, Pp 1-14 (2019)
Nature Communications
Neuropathologists assess vast brain areas to identify diverse and subtly-differentiated morphologies. Standard semi-quantitative scoring approaches, however, are coarse-grained and lack precise neuroanatomic localization. We report a proof-of-concept
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d751d32aab6bb1108249689c1603afb
https://escholarship.org/uc/item/17v6z6qr
https://escholarship.org/uc/item/17v6z6qr
Publikováno v:
Organic Letters. 18:4750-4753
A mild and general protocol for the Pd(0)-catalyzed heteroannulation of o-bromoanilines and alkynes is described. Application of a Pd(0)/P((t)Bu)3 catalyst system enables the efficient coupling of o-bromoanilines at 60 °C, mitigating deleterious sid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acd7b2f8630ba3cd778f7c78aefa704c
https://doi.org/10.1021/acs.orglett.6b02477
https://doi.org/10.1021/acs.orglett.6b02477
Publikováno v:
Science. 353:912-915
Rapid ryanodol route The plant-derived compound ryanodine and its hydrolyzed cousin ryanodol are biochemically interesting for their calcium-regulating capacity and chemically interesting for their dense tangle of carbon rings brimming with oxygen ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f3ded0942e0414229cfe560f370f487
https://doi.org/10.1126/science.aag1028
https://doi.org/10.1126/science.aag1028
Autor:
Michael J. Keiser, Kangway V. Chuang
Publikováno v:
Science. 362
Ahneman et al . (Reports, 13 April 2018) applied machine learning models to predict C–N cross-coupling reaction yields. The models use atomic, electronic, and vibrational descriptors as input features. However, the experimental design is insufficie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d148f07137589dcacbfffb79778605d
https://doi.org/10.1126/science.aat8603
https://doi.org/10.1126/science.aat8603
A copper-catalyzed arylation of tryptophan derivatives is reported. The reaction proceeds with high site- and diastereoselectivity to provide aryl pyrroloindoline products in one step from simple starting materials. The utility of this transformation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef412d529ee48247223c8acac4a0117b
https://europepmc.org/articles/PMC3662218/
https://europepmc.org/articles/PMC3662218/