Results 241 to 250 of about 105,358 (314)

Stereochemistry-aware string-based molecular generation. [PDF]

PNAS Nexus
Tom G, Yu E, Yoshikawa N, Jorner K, Aspuru-Guzik A.   +4 more
europepmc   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

ACGA a Novel Biomimetic Hybrid Optimisation Algorithm Based on a HP Protein Visualizer: An Interpretable Web-Based Tool for 3D Protein Folding Based on the Hydrophobic-Polar Model. [PDF]

Biomimetics (Basel)
Sima I, Cristea DM, Iantovics LB, Niculescu V.   +3 more
europepmc   +1 more source

What to Make and How to Make It: Combining Machine Learning and Statistical Learning to Design New Materials

Advanced Intelligent Discovery, EarlyView.
Combining machine learning and probabilistic statistical learning is a powerful way to discover and design new materials. A variety of machine learning approaches can be used to identify promising candidates for target applications, and causal inference can help identify potential ways to make them a reality.
Jonathan Y. C. Ting, Amanda S. Barnard
wiley   +1 more source

Technical proficiency assessment of robotic intracorporeal single-stapling colorectal anastomosis using video-based RA-CUSUM. [PDF]

Int J Colorectal Dis
Huang SF, Tan YL, Hsu CW, Tseng HP, Miskovic D, Wu CC.   +5 more
europepmc   +1 more source

Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook

Advanced Intelligent Discovery, EarlyView.
Large language models (LLMs) are reshaping materials science. Acting as Oracle, Surrogate, Quant, and Arbiter, they now extract knowledge, predict properties, gauge risk, and steer decisions within a traceable loop. Overcoming data heterogeneity, hallucinations, and poor interpretability demands domain‐adapted models, cross‐modal data standards, and ...
Jinglan Zhang, Xinyi Chen, Xu Ye, Yulin Yang, Bin Ai   +4 more
wiley   +1 more source

SMART v10: three decades of the protein domain annotation resource. [PDF]

Nucleic Acids Res
Letunic I, Bork P.
europepmc   +1 more source

Numerical analysis of the nonlinear dynamics of a drill-string with uncertainty modeling

, 2010
Thiago Ritto
openalex   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Photovoltaic Module Degradation Detection Using V-P Curve Derivatives and LSTM-Based Classification. [PDF]

Sensors (Basel)
Lee CH, Lim SK, Park SJ, Kim BH.
europepmc   +1 more source