Results 41 to 50 of about 16,010 (186)
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 +2 more
wiley +1 more source
ToxicsPer- and polyfluoroalkyl substances (PFAS) are of concern because of their potential thyroid hormone system disruption by binding to human transthyretin (hTTR). However, the amount of experimental data is scarce.
Marco Evangelista +2 more
doaj +1 more source
BMC Chemistry, 2023 The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
doaj +1 more source
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
Zhejiang Daxue xuebao. Lixue ban, 2004 釆用半经验AMI量子化学方法计算了两类非甾类终止妊娠化合物的物理化学参数，并用多元线性回归分析法对所研究化合物的代谢强度进行QSAR研究，得到了较好的结果.两个模型互相验证，结果一致，有较高的预测能力.根据所建立的模型，化合物较高的生成热以及主要代谢位置上的前沿电子密度均为代谢的不利因素，这可能与化合物体内代谢历程有关.
HUGui-xiang(胡桂香) +5 more
doaj +1 more source
The Canadian Journal of Chemical Engineering, EarlyView.Schematic representation of artificial intelligence approaches in enzyme catalysis, integrating bibliometric analysis, emerging research trends, and machine learning tools for enzyme design, prediction, and industrial biocatalytic applications. Abstract This study systematically explores the applications of artificial intelligence (AI) in enzyme ...
Misael Bessa Sales +6 more
wiley +1 more source
Screening benzimidazole derivatives for atypical antipsychotic activity
Фармация и фармакология (Пятигорск)The development of innovative antipsychotic drugs is one of the key tasks of modern pharmacology. Due to their unique chemical properties, benzimidazole derivatives demonstrate diverse neuropsychotropic effects, highlighting their high potential as ...
K. Yu. Kalitin +2 more
doaj +1 more source
Pediatric Developmental Safety Assessment: Are We Ready for the Next Thalidomide?
Clinical Pharmacology &Therapeutics, EarlyView.Pediatric drug development has achieved remarkable success in the last 20 years with over 1,000 products studied in pediatric patients. This success has been driven in part by an increased understanding of pediatric disease processes. The aspect that has been largely overlooked is the potential adverse effect of new drugs on pediatric developmental ...
Gilbert J. Burckart +6 more
wiley +1 more source
Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges
Epilepsia Open, EarlyView.Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus +7 more
wiley +1 more source
Food Biomacromolecules, EarlyView.Bidirectional interactions between food‐derived sensory compounds, gut sensing and microbiota, host physiological feedback, and metabolite production within the food matrix collectively shape sensory perception, microbial dynamics, and metabolic health.
Mohammad Nazrul Islam Bhuiyan
wiley +1 more source