Results 201 to 210 of about 11,062,938 (291)

One-Step Synthesis of Dihydropyrroloquinazolinone Alkaloid Natural Products: <i>S</i>‑(-)- and <i>R</i>‑(+)-Vasicinone and Their Novel Analogues. [PDF]

ACS Omega
Khaliq T, Kaur V.
europepmc   +1 more source

LLM‐Based Scientific Assistants for Knowledge Extraction: Which Design Choices Matter?

Advanced Intelligent Discovery, EarlyView.
A comprehensive framework for optimizing Large Language Models in domain‐specific applications is introduced. The LLM Playground integrates Prompt Engineering, knowledge augmentation, and advanced reasoning strategies to enable systematic comparison of architectures and base models.
David Exler, Manuel Raimann, Marc Münker, Maxim Rosin, Joaquin E. Urrutia Gómez, Christof M. Niemeyer, Markus Reischl, Luca Rettenberger   +7 more
wiley   +1 more source

Integrated 1D-LC-HRMS and Heart-Cutting 2D-LC-MS for Impurity Profiling and Chiral Separation of Mitiglinide Drug Substance. [PDF]

Rapid Commun Mass Spectrom
Wang C, Zhou S, Sun W, Pan Y, Feng H.
europepmc   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

Hydrophobic and Superhydrophobic Coatings: Materials, Fabrication Strategies, and Durability Challenges. [PDF]

Int J Mol Sci
Shapagina NA, Dushik VV.
europepmc   +1 more source

Explaining the Origin of Negative Poisson's Ratio in Amorphous Networks With Machine Learning

Advanced Intelligent Discovery, EarlyView.
This review summarizes how machine learning (ML) breaks the “vicious cycle” in designing auxetic amorphous networks. By transitioning from traditional “black‐box” optimization to an interpretable “AI‐Physics” closed‐loop paradigm, ML is shown to not only discover highly optimized structures—such as all‐convex polygon networks—but also unveil hidden ...
Shengyu Lu, Xiangying Shen
wiley   +1 more source

Automated <i>para</i>-Hydrogen Hyperpolarization for Mixture Analysis Using ¹H and ¹³C Benchtop NMR Detection. [PDF]

Anal Chem
Taylor DA, McCall J, Hill-Casey F, Hedges J, Hehir I, Yule GJ, Murray S, Mortimer A, Halse ME.   +8 more
europepmc   +1 more source

MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design

Advanced Intelligent Discovery, EarlyView.
MolMiner is a fragment‐based, geometry‐aware, and order‐agnostic generative model for molecular design with strong inductive biases. Using symmetry‐aware fragment assembly, dynamic three‐dimensional geometry, and multi‐property conditioning, MolMiner enables interpretable and controllable molecular generation.
Raul Ortega‐Ochoa, Tejs Vegge, Jes Frellsen   +2 more
wiley   +1 more source

Goldilocks boronic esters: optimized properties through understanding hydrolysis kinetics. [PDF]

Chem Sci
Vargas RD, Cox SS, Larkin JO, Dai J, Jiang Y, Yuan IJ, Hankins MA, Ball ZT.   +7 more
europepmc   +1 more source

Artificial Intelligence‐Driven Network Pharmacology: A Methodological Paradigm Shift Bridging Traditional Wisdom and Modern Science

Advanced Intelligent Discovery, EarlyView.
Artificial intelligence is redefining network pharmacology (NP). By integrating knowledge graph engineering, geometric deep learning, multiomics anchoring, and generative reasoning, AI‐driven NP (AI‐NP) transforms static target mapping into dynamic, predictive modeling.
Cong Wang, Sile Hu, Rigahai Ji, Riguna A, Siqige Hao, Ma Zhuo, Yi‐Hung Chen, Bisihalatu Hu, Ulana Bai, Xigui Hada   +9 more
wiley   +1 more source