Search Results - "Chuang, Kangway V"

Interpretable classification of Alzheimer’s disease pathologies with a convolutional neural network pipeline by Tang, Ziqi, Chuang, Kangway V., DeCarli, Charles, Jin, Lee-Way, Beckett, Laurel, Keiser, Michael J., Dugger, Brittany N.

“…Neuropathologists assess vast brain areas to identify diverse and subtly-differentiated morphologies. Standard semi-quantitative scoring approaches, however,…”
Get full text

A 15-step synthesis of (+)-ryanodol by Chuang, Kangway V., Xu, Chen, Reisman, Sarah E.

“…(+)-Ryanodine and (+)-ryanodol are complex diterpenoids that modulate intracellular calcium-ion release at ryanodine receptors, ion channels critical for…”
Get full text

Copper-Catalyzed Diastereoselective Arylation of Tryptophan Derivatives: Total Synthesis of (+)-Naseseazines A and B by Kieffer, Madeleine E, Chuang, Kangway V, Reisman, Sarah E

“…A copper-catalyzed arylation of tryptophan derivatives is reported. The reaction proceeds with high site- and diastereoselectivity to provide aryl…”
Get full text

Short, Enantioselective Total Syntheses of (−)-8-Demethoxyrunanine and (−)-Cepharatines A, C, and D by Chuang, Kangway V., Navarro, Raul, Reisman, Sarah E.

“…All together! A unified synthetic strategy has resulted in the first enantioselective total syntheses of the natural products 8‐demethoxyrunanine and…”
Get full text

CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning by Grambow, Colin A., Weir, Hayley, Cunningham, Christian N., Biancalani, Tommaso, Chuang, Kangway V.

“…Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to enable rational design and…”
Get full text

Learning Molecular Representations for Medicinal Chemistry by Chuang, Kangway V, Gunsalus, Laura M, Keiser, Michael J

“…The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of…”
Get full text

Comment on "Predicting reaction performance in C-N cross-coupling using machine learning" by Chuang, Kangway V, Keiser, Michael J

“…Ahneman (Reports, 13 April 2018) applied machine learning models to predict C-N cross-coupling reaction yields. The models use atomic, electronic, and…”
Get full text

Learning Molecular Representations for Medicinal Chemistry: Miniperspective by Chuang, Kangway V, Gunsalus, Laura M, Keiser, Michael J

“…The accurate modeling and prediction of small molecule properties and bioactivities depend on the critical choice of molecular representation. Decades of…”
Get full text

Adversarial Controls for Scientific Machine Learning by Chuang, Kangway V, Keiser, Michael J

“…New machine learning methods to analyze raw chemical and biological data are now widely accessible as open-source toolkits. This positions researchers to…”
Get full text

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks by Gale-Day, Zachary J., Shub, Laura, Chuang, Kangway V., Keiser, Michael J.

“…Message passing neural networks (MPNNs) on molecular graphs generate continuous and differentiable encodings of small molecules with state-of-the-art…”
Get full text

A Mild and General Larock Indolization Protocol for the Preparation of Unnatural Tryptophans by Chuang, Kangway V, Kieffer, Madeleine E, Reisman, Sarah E

“…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…”
Get full text

Short, Enantioselective Total Syntheses of (-)-8-Demethoxyrunanine and (-)-CepharatinesA, C, and D by Chuang, Kangway V, Navarro, Raul, Reisman, Sarah E

Get full text

CREMP: Conformer-rotamer ensembles of macrocyclic peptides for machine learning by Grambow, Colin A, Weir, Hayley, Cunningham, Christian N, Biancalani, Tommaso, Chuang, Kangway V

“…Sci. Data 11, 859 (2024) Computational and machine learning approaches to model the conformational landscape of macrocyclic peptides have the potential to…”
Get full text

Attention-Based Learning on Molecular Ensembles by Chuang, Kangway V, Keiser, Michael J

“…The three-dimensional shape and conformation of small-molecule ligands are critical for biomolecular recognition, yet encoding 3D geometry has not improved…”
Get full text

Short, Enantioselective Total Syntheses of (−)-8-Demethoxyrunanine and (−)-Cepharatines A, C, and D by Chuang, Kangway V., Navarro, Raul, Reisman, Sarah E.

“…Alle gemeinsam! Eine vereinheitlichte Synthesestrategie ermöglichte die erste enantioselektive Totalsynthese der Naturstoffe 8‐Demethoxyrunanin, Cepharatin A,…”
Get full text

Accurate and Efficient Structural Ensemble Generation of Macrocyclic Peptides using Internal Coordinate Diffusion by Grambow, Colin A, Weir, Hayley, Diamant, Nathaniel L, Scalia, Gabriele, Biancalani, Tommaso, Chuang, Kangway V

“…Macrocyclic peptides are an emerging therapeutic modality, yet computational approaches for accurately sampling their diverse 3D ensembles remain challenging…”
Get full text

Improving Graph Generation by Restricting Graph Bandwidth by Diamant, Nathaniel, Tseng, Alex M, Chuang, Kangway V, Biancalani, Tommaso, Scalia, Gabriele

“…Deep graph generative modeling has proven capable of learning the distribution of complex, multi-scale structures characterizing real-world graphs. However,…”
Get full text

A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning by Atsango, Austin, Diamant, Nathaniel L, Lu, Ziqing, Biancalani, Tommaso, Scalia, Gabriele, Chuang, Kangway V

“…Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property…”
Get full text

Short, Enantioselective Total Syntheses of (−)‐8‐Demethoxyrunanine and (−)‐Cepharatines A, C, and D by Chuang, Kangway V., Navarro, Raul, Reisman, Sarah E.

Get full text

Short, Enantioselective Total Syntheses of (-)-8-Demethoxyrunanine and (-)-CepharatinesA, C, and D by Chuang, Kangway V, Navarro, Raul, Reisman, Sarah E

Get full text