Martin D. Burke
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View article: Molecular prosthetics for CFTR designed for anion selectivity outperform amphotericin B in cultured cystic fibrosis airway epithelia
Molecular prosthetics for CFTR designed for anion selectivity outperform amphotericin B in cultured cystic fibrosis airway epithelia Open
The ion channel-forming natural product amphotericin B (AmB) can serve as a molecular prosthetic for the cystic fibrosis transmembrane conductance regulator (CFTR) anion channel and thereby restore host defenses in cultured cystic fibrosis…
View article: Molecular prosthetics and CFTR modulators additively increase secretory HCO<sub>3</sub><sup>−</sup>flux in cystic fibrosis airway epithelia
Molecular prosthetics and CFTR modulators additively increase secretory HCO<sub>3</sub><sup>−</sup>flux in cystic fibrosis airway epithelia Open
Cystic Fibrosis (CF) is caused by loss-of-function mutations in the gene encoding the cystic fibrosis transmembrane conductance regulator (CFTR), an anion channel predominantly expressed on the apical membrane of epithelial cells. Reduced …
View article: Automated Iterative N─C and C─C Bond Formation
Automated Iterative N─C and C─C Bond Formation Open
Small molecule solutions to many contemporary societal challenges await discovery, but the artisanal and manual process via which this class of chemical matter is typically accessed limits the discovery of new functions. Automated assembly…
View article: Automated Iterative N-C and C-C Bond Formation
Automated Iterative N-C and C-C Bond Formation Open
Small molecule solutions to many contemporary societal challenges await discovery, but the artisanal and manual process via which this class of chemical matter is typically accessed limits the discovery of new functions. Automated assembly…
View article: Automated Iterative N-C and C-C Bond Formation
Automated Iterative N-C and C-C Bond Formation Open
Small molecule solutions to many contemporary societal challenges await discovery, but the artisanal and manual process via which this class of chemical matter is typically accessed limits the discovery of new functions. Automated assembly…
View article: Automated Iterative N-C and C-C Bond Formation
Automated Iterative N-C and C-C Bond Formation Open
Small molecule solutions to many contemporary societal challenges await discovery, but the artisanal and manual process via which this class of chemical matter is typically accessed limits the discovery of new functions. Automated iterativ…
View article: Catalytic allylation of native hexoses and pentoses in water with indium
Catalytic allylation of native hexoses and pentoses in water with indium Open
Carbohydrates are an abundant, inexpensive, and renewable biomass feedstock that could be a cornerstone for sustainable chemical manufacturing, but scalable and environmentally friendly methods that leverage these feedstocks are lacking. F…
View article: FARM: Functional Group-Aware Representations for Small Molecules
FARM: Functional Group-Aware Representations for Small Molecules Open
We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular graphs. The key innovation of FARM lies in its functional g…
View article: Publisher Correction: Rapid automated iterative small-molecule synthesis
Publisher Correction: Rapid automated iterative small-molecule synthesis Open
View article: Delocalized, asynchronous, closed-loop discovery of organic laser emitters
Delocalized, asynchronous, closed-loop discovery of organic laser emitters Open
Contemporary materials discovery requires intricate sequences of synthesis, formulation, and characterization that often span multiple locations with specialized expertise or instrumentation. To accelerate these workflows, we present a clo…
View article: Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters Open
Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters". Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv) Seed dataset of O…
View article: Computational prediction of complex cationic rearrangement outcomes
Computational prediction of complex cationic rearrangement outcomes Open
View article: Tuning sterol extraction kinetics yields a renal-sparing polyene antifungal
Tuning sterol extraction kinetics yields a renal-sparing polyene antifungal Open
View article: Closed-Loop Transfer Enables AI to Yield Chemical Knowledge
Closed-Loop Transfer Enables AI to Yield Chemical Knowledge Open
AI-guided closed-loop experimentation has recently emerged as a promising method to optimize objective functions,1,2 but the substantial potential of this traditionally black-box approach to reveal new scientific knowledge has remained lar…
View article: Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters Open
Contemporary materials discovery requires intricate sequences of synthesis, formulation and characterization that often span multiple locations with specialized expertise or instrumentation. To accelerate these workflows, we present a clou…
View article: Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters Open
Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters". Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv) Seed dataset of O…
View article: Rapid Automated Iterative Small Molecule Synthesis
Rapid Automated Iterative Small Molecule Synthesis Open
Automated iterative small molecule synthesis has the potential to advance and democratize the discovery of new medicines, materials, and many other classes of functional chemical matter. But to date this approach has been limited by a requ…
View article: CCDC 2284740: Experimental Crystal Structure Determination
CCDC 2284740: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2284737: Experimental Crystal Structure Determination
CCDC 2284737: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2284738: Experimental Crystal Structure Determination
CCDC 2284738: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2284739: Experimental Crystal Structure Determination
CCDC 2284739: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design
SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design Open
Predicting synergistic drug combinations can help accelerate discovery of cancer treatments, particularly therapies personalized to a patient’s specific tumor via biopsied cells. In this paper, we propose a novel setting and models for in-…
View article: Segmental Dynamics of Membranous Cholesterol are Coupled
Segmental Dynamics of Membranous Cholesterol are Coupled Open
Cholesterol promotes the structural integrity of the fluid cell membrane and interacts dynamically with many membrane proteins to regulate function. Understanding site-resolved cholesterol structural dynamics is thus important. This long-s…
View article: SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design
SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design Open
Predicting synergistic drug combinations can help accelerate discovery of cancer treatments, particularly therapies personalized to a patient's specific tumor via biopsied cells. In this paper, we propose a novel setting and models for in-…
View article: Robust Model-Based Optimization for Challenging Fitness Landscapes
Robust Model-Based Optimization for Challenging Fitness Landscapes Open
Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates…
View article: A Materials Acceleration Platform for Organic Laser Discovery (Adv. Mater. 6/2023)
A Materials Acceleration Platform for Organic Laser Discovery (Adv. Mater. 6/2023) Open
Accelerated Materials Discovery In article number 2207070, Tony C Wu, Alán Aspuru-Guzik, and co-workers report a materials acceleration platform to automatically search for high-performing organic laser molecules, which includes synthesis,…
View article: Validation of a molecular assay to detect SARS-CoV-2 in saliva
Validation of a molecular assay to detect SARS-CoV-2 in saliva Open
AIM: To validate a reverse transcriptase-quantitative polymerase chain reaction (RT-qPCR) assay to detect SARS-CoV-2 in saliva in two independent Aotearoa New Zealand laboratories. METHODS: An RT-qPCR assay developed at University of Illin…
View article: Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data
Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data Open
Ming Zhong, Siru Ouyang, Yizhu Jiao, Priyanka Kargupta, Leo Luo, Yanzhen Shen, Bobby Zhou, Xianrui Zhong, Xuan Liu, Hongxiang Li, Jinfeng Xiao, Minhao Jiang, Vivian Hu, Xuan Wang, Heng Ji, Martin Burke, Huimin Zhao, Jiawei Han. Proceedings…
View article: A Materials Acceleration Platform for Organic Laser Discovery
A Materials Acceleration Platform for Organic Laser Discovery Open
Conventional materials discovery is a laborious and time‐consuming process that can take decades from initial conception of the material to commercialization. Recent developments in materials acceleration platforms promise to accelerate ma…
View article: Closed-loop optimization of general conditions for heteroaryl Suzuki coupling
Closed-loop optimization of general conditions for heteroaryl Suzuki coupling Open
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