Yen‐Chu Lin
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View article: Application of the digital annealer unit in optimizing chemical reaction conditions for enhanced production yields
Application of the digital annealer unit in optimizing chemical reaction conditions for enhanced production yields Open
Finding optimal reaction conditions is crucial for chemical synthesis in the pharmaceutical and chemical industries. However, due to the vast chemical space, conducting experiments for all the possible combinations is impractical. Thus, qu…
View article: Enhancing Drug Discovery: Quantum Machine Learning for QSAR Prediction with Incomplete Data
Enhancing Drug Discovery: Quantum Machine Learning for QSAR Prediction with Incomplete Data Open
Qualitative structure-activity relationship (QSAR) is important for drug discovery and offers valuable insights into the biological interactions of potential drug candidates. It has been demonstrated that QSAR can be accurately predicted b…
View article: Active learning assists chemical intuition identify a scalable conversion of chitin to 3-acetamido-5-acetylfuran
Active learning assists chemical intuition identify a scalable conversion of chitin to 3-acetamido-5-acetylfuran Open
This work leverages active learning to optimize 3A5AF synthesis, yielding up to 72% from NAG and 10 mg g −1 from shrimp shells. The method uses reusable commercial ionic liquids as solvent, leading to improved green metrics and ease of imp…
View article: Interactive effects of participant and stimulus race on cognitive performance in youth: Insights from the ABCD study
Interactive effects of participant and stimulus race on cognitive performance in youth: Insights from the ABCD study Open
An extensive literature shows that race information can impact cognitive performance. Two key findings include an attentional bias to Black racial cues in U.S. samples and diminished recognition of other-race faces compared to same-race fa…
View article: Interactive Effects of Participant and Stimulus Race on Cognitive Performance in Youth: Insights from the ABCD Study
Interactive Effects of Participant and Stimulus Race on Cognitive Performance in Youth: Insights from the ABCD Study Open
View article: Quantum simulation of preferred tautomeric state prediction
Quantum simulation of preferred tautomeric state prediction Open
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer…
View article: Quantum computing for near-term applications in generative chemistry and drug discovery
Quantum computing for near-term applications in generative chemistry and drug discovery Open
In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main earl…
View article: Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry
Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry Open
De novo drug design with desired biological activities is crucial for developing novel therapeutics for patients. The drug development process is time- and resource-consuming, and it has a low probability of success. Recent advances in mac…
View article: Cognitive influences on fixational eye movements
Cognitive influences on fixational eye movements Open
View article: Human eye movements during letter discrimination
Human eye movements during letter discrimination Open
Human eye movement data from 6 subjects (de-identified), corresponding to the data analyzed and reported in Lin et al., Current Biology 2023. All trials with satisfactory eye tracking are included.
View article: Human eye movements during letter discrimination
Human eye movements during letter discrimination Open
Human eye movement data from 6 subjects (de-identified), corresponding to the data analyzed and reported in Lin et al., Current Biology 2023. All trials with satisfactory eye tracking are included.
View article: Quantum Simulation of Preferred Tautomeric State Prediction
Quantum Simulation of Preferred Tautomeric State Prediction Open
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer…
View article: Cognitive Influences on Ocular Drifts during Visual Discrimination
Cognitive Influences on Ocular Drifts during Visual Discrimination Open
While it is well-known that cognition influences visual information acquisition via large eye movements, it is unclear whether cognition also exerts effects on ocular drifts, the continuous, Brownian-like eye movements between saccades. Th…
View article: Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry
Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry Open
De novo drug design with desired biological activities is crucial for developing novel therapeutics for patients. The drug development process is time and resource-consuming, and it has a low probability of success. Recent advances in mach…
View article: Quantum Simulation of Preferred Tautomeric State Prediction
Quantum Simulation of Preferred Tautomeric State Prediction Open
Prediction of tautomers plays an essential role in computer-aided drug discovery. However, it remains a challenging task nowadays to accurately predict the canonical tautomeric form of a given drug-like molecule. Lack of extensive tautomer…
View article: Engineering an autonomous VH domain to modulate intracellular pathways and to interrogate the eIF4F complex
Engineering an autonomous VH domain to modulate intracellular pathways and to interrogate the eIF4F complex Open
View article: Engineering Disulphide-Free Autonomous Antibody VH Domains to modulate intracellular pathways
Engineering Disulphide-Free Autonomous Antibody VH Domains to modulate intracellular pathways Open
An attractive approach to target intracellular macromolecular interfaces is to design small high affinity proteins. In this manuscript a stable, autonomous, human derived non-immunogenic, disulphide-free VH domain, has been engineered for …
View article: Development of a Novel Peptide Aptamer that Interacts with the eIF4E Capped-mRNA Binding Site using Peptide Epitope Linker Evolution (PELE)
Development of a Novel Peptide Aptamer that Interacts with the eIF4E Capped-mRNA Binding Site using Peptide Epitope Linker Evolution (PELE) Open
Identifying new binding sites and poses that modify biological function are an important step towards drug discovery. We have identified a novel disulphide constrained peptide that interacts with the cap-binding site of eIF4E, an attractiv…
View article: Development of a novel peptide aptamer that interacts with the eIF4E capped-mRNA binding site using peptide epitope linker evolution (PELE)
Development of a novel peptide aptamer that interacts with the eIF4E capped-mRNA binding site using peptide epitope linker evolution (PELE) Open
Identifying new binding sites and poses that modify biological function are an important step towards drug discovery.
View article: Toward Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning
Toward Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning Open
Drug-target interaction (DTI) prediction plays a crucial role in drug discovery, and deep learning approaches have achieved state-of-the-art performance in this field. We introduce an ensemble of deep learning models (EnsembleDLM) for DTI …
View article: Cognitive influences on fixational eye movements during visual discrimination
Cognitive influences on fixational eye movements during visual discrimination Open
Most visual information is acquired during fixation. While saccades are known to be driven both by sensory information and cognitive factors, the role of cognitive factors in fixational eye movements (FEM) is largely unknown. To probe thes…
View article: Combating small-molecule aggregation with machine learning
Combating small-molecule aggregation with machine learning Open
Summary: Biological screens are plagued by false-positive hits resulting from aggregation. Methods to triage small colloidally aggregating molecules (SCAMs) are in high demand. Herein, we disclose a neural network to flag such entities. Ou…
View article: Combating small-molecule aggregation with machine learning
Combating small-molecule aggregation with machine learning Open
View article: Toward Robust Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning.
Toward Robust Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning. Open
Drug-target interaction (DTI) prediction plays a crucial role in drug discovery, and deep learning approaches have achieved state-of-the-art performance in this field. We introduce an ensemble of deep learning models (EnsembleDLM) for DTI …
View article: The Advent of Generative Chemistry
The Advent of Generative Chemistry Open
Generative adversarial networks (GANs), first published in 2014, are among the most important concepts in modern artificial intelligence (AI). Bridging deep learning and game theory, GANs are used to generate or "imagine" new objects with …
View article: Soma-Targeted Imaging of Neural Circuits by Ribosome Tethering
Soma-Targeted Imaging of Neural Circuits by Ribosome Tethering Open
View article: Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality
Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality Open
One of the most important SARS-CoV-2 protein targets for therapeutics is the 3C-like protease (main protease, Mpro). In our previous work1we used the first Mpro crystal structure to become available, 6LU7. On February 4, 2020 Insilico Med…
View article: Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality
Potential Non-Covalent SARS-CoV-2 3C-like Protease Inhibitors Designed Using Generative Deep Learning Approaches and Reviewed by Human Medicinal Chemist in Virtual Reality Open
One of the most important SARS-CoV-2 protein targets for therapeutics is the 3C-like protease (main protease, Mpro). In our previous work1we used the first Mpro crystal structure to become available, 6LU7. On February 4, 2020 Insilico…
View article: Sustained NPY signaling enables AgRP neurons to drive feeding
Sustained NPY signaling enables AgRP neurons to drive feeding Open
Artificial stimulation of Agouti-Related Peptide (AgRP) neurons promotes intense food consumption, yet paradoxically during natural behavior these cells are inhibited before feeding begins. Previously, to reconcile these observations, we s…
View article: Author response: Sustained NPY signaling enables AgRP neurons to drive feeding
Author response: Sustained NPY signaling enables AgRP neurons to drive feeding Open