Results 71 to 80 of about 31,763 (232)

Autonomous AI‐Driven Design for Skin Product Formulations

Advanced Intelligent Discovery, EarlyView.
This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang, Yongrui Xiao, Chunlin Chen, Dimitrios Tsaoulidis, Kai Yang, Tao Chen   +5 more
wiley   +1 more source

QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor

Molecules, 2019
Casein kinase II (CK2) is an intensively studied enzyme, involved in different diseases, cancer in particular. Different scaffolds were used to develop inhibitors of this enzyme.
Samer Haidar, Christelle Marminon, Dagmar Aichele, Abdelhamid Nacereddine, Wael Zeinyeh, Abdeslem Bouzina, Malika Berredjem, Laurent Ettouati, Zouhair Bouaziz, Marc Le Borgne, Joachim Jose   +10 more
doaj   +1 more source

QSAR Study on Diacylgycerol Acyltransferase-1 (DGAT-1) Inhibitor as Anti-diabetic using PSO-SVM Methods

Jurnal RESTI (Rekayasa Sistem dan Teknologi Informasi), 2022
Diabetes mellitus is a chronic disease that can occurred to anyone. Up until now, there are no specific drugs that have been found which can completely cure diabetes.
I Kadek Andrean Pramana Putra Pramana, Reza Rendian Septiawan, Isman Kurniawan   +2 more
doaj   +1 more source

Large‐Scale Machine Learning to Screen for Small‐Molecule Senolytics

Advanced Intelligent Discovery, EarlyView.
A consistent workflow underpins all experiments in this study. A dedicated model‐selection dataset first identifies optimal hyperparameters for each algorithm. Models are then trained and rigorously evaluated on independent sets of molecules using the senolytic ratio SR. Comprehensive hyperparameter exploration across SMILES representations, task types,
Alexis Dougha, Jesus Gil, Pedro J. Ballester   +2 more
wiley   +1 more source

The acceptance of in silico models for REACH: Requirements, barriers, and perspectives [PDF]

, 2011
In silico models have prompted considerable interest and debate because of their potential value in predicting the properties of chemical substances for regulatory purposes.
Antonio Cassano, R. Gonella Diaza, Giuseppina Gini, Simon Pardoe, Rodolfo Gonella Diaza, Rodolfo Diaza, Knauf Ralf, Pardoe, Simon, Benighaus, Ludger, L. Benighaus, Cassano Antonio, A. Cassano, E. Benfenati, Mays, Claire, S. Pardoe, C. Mays, Ludger Benighaus, R. Knauf, Ralf Knauf, Benighaus Ludger, Gini Giuseppina, Emilio Benfenati, Knauf, Ralf, Claire Mays, Mays Claire, Benfenati Emilio, Gini, Giuseppina, Diaza Rodolfo, Gonella Diaza, Rodolfo, Cassano, Antonio, Benfenati, Emilio, Pardoe Simon   +31 more
core   +1 more source

QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications

Green Analytical Chemistry
Condensed Phase-Membrane Introduction Mass Spectrometry (CP-MIMS) is a sustainable and highly versatile approach within the framework of Direct Mass Spectrometry techniques, which enables real-time determination of target analytes by integrating sampling,
Enmanuel Cruz Muñoz, Veronica Termopoli, Davide Ballabio, Marco Orlandi, Viviana Consonni   +4 more
doaj   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source

Gramatica, P.; Pilutti, P.; Papa, E. Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity. SAR QSAR Environ. Res. 2007, 18, 169–178. [PDF]

, 2015
Nitrated Polycyclic Aromatic Hydrocarbons (nitro-PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A set of mutagenicity data (TA100) for 48 nitro-PAHs was modeled by the Quantitative Structure-Activity Relationships ...

core   +1 more source

MOLECULAR DESIGN OF N-ACYL DERIVATIVES OF 2-(2-OXOPYROLIDIN-1-YL)-ACETAMIDE WITH GABA-ERGIC AND GLUTAMATERGIC ACTIVITIES

Фармация и фармакология (Пятигорск), 2021
The first of the most successfully implemented nootropic drugs in medical practice is piracetam, which should be attributed to cyclic derivatives of gamma-aminobutyric acid.
I. P. Kodonidi, A. S. Chiriapkin, D. E. Tworowski   +2 more
doaj   +1 more source

Quantum Phenomena in Molecular and Biological Systems: A Decoherence‐Based Decision Framework With Falsifiable Predictions and a Failure‐Mode Taxonomy

Advanced Physics Research, EarlyView.
A physics‐grounded framework based on decoherence timescales (τ_dec vs τ_func), Markovian validity, and falsifiability criteria is applied across molecular systems to distinguish where quantum effects are necessary, marginal, or irrelevant. The analysis integrates quantum chemistry, biological quantum mechanisms, and quantum computing under a unified ...
Sarfaraz K. Niazi
wiley   +1 more source