Results 81 to 90 of about 31,763 (232)
Core electron binding energy (CEBE) as descriptors in quantitative structure-activity relationship (QSAR) analysis of cytotoxicities of a series of simple phenols [PDF]
, 2015 Core Electron Binding Energies (CEBEs) of ring carbon atoms in 4-X-phenols were calculated using density-functional theory with the scheme Delta E-KS (PW86-PW91)/TZP//HF/ 6-31G*. The phenols show toxicity to fast growing cells.
Arakawa, M +4 more
core +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
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
Bioactive Xanthone C-glycoside Derivatives – QSAR Approach
Разработка и регистрация лекарственных средств, 2023 Introduction. Xanthone glycosides have unique structures and properties. Many efforts focus on the search for C-glycoside derivatives of mangiferin with higher bioavailability.
V. N. Aksenova +2 more
doaj +1 more source
Journal of the Turkish Chemical Society, Section A: Chemistry, 2022 Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS +1 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
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
Dearden, J.C.; Cronin, M.T.D.; Schultz, T.W.; Lin, D.T. QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis. QSAR Comb. Sci. 1995, 14, 5, 427–432. [PDF]
, 2012 A QSAR analysis has been carried out of the toxicity of 47 mono-substituted nitrobenzenes to the aquatic ciliate Tetrahymena pyriformis. The single most important parameter was the logarithm of the apparent partition coefficient (logD) at pH 7.35. 2- and
core +1 more source
From Executor to Orchestrator: The Pharmacology Scientist in the Age of Agentic AI
Clinical Pharmacology &Therapeutics, EarlyView.Drug development productivity has not improved despite five decades of computational advancement, with the probability that a compound entering Phase I achieving regulatory approval remaining near 10%. Each automation wave increased throughput while leaving the interpretive bottleneck intact; scientists continued to formulate questions, evaluate ...
Michael McCoy, Matthew McCoy
wiley +1 more source
qsar-report ruby gem library [PDF]
, 2016 <p>QMRF and QPRF reporting extension to OpenTox ruby modules and lazar.<br> The QSAR-report gem was developed to extend the lazar and nano-lazar toxicity prediction application with QMRF and QPRF reporting features.<br> The library gem ...
Rautenberg, Micha +5 more
core +1 more source