Results 31 to 40 of about 36,144 (247)

Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity [PDF]

, 2006
Background: MHC Class I molecules present antigenic peptides to cytotoxic T cells, which forms an integral part of the adaptive immune response. Peptides are bound within a groove formed by the MHC heavy chain. Previous approaches to MHC Class I-peptide
Hattotuwagama, C.K., Moss, David S., Davies, M.N., David S Moss, Drew, M.G.B., Channa K Hattotuwagama, Drew, Michael G.B., Flower, Darren R., Matthew N Davies, Hattotuwagama, Channa K., Davies, Matthew N., Michael GB Drew, Darren R Flower, Flower, D.R., Moss, D.S.   +14 more
core   +1 more source

Novel 1,3,4-Thiadiazole Derivatives as Antibiofilm, Antimicrobial, Efflux Pump Inhibiting Agents and Their ADMET Characterizations

Hittite Journal of Science and Engineering, 2023
In this study, 1,3,4-thiadiazole derivatives were obtained from the reaction of benzophenone-4,4'-dicarboxylic acid and N-substitute-thiosemicarbazide compounds with each other.
Ergin Murat Altuner, Muhammet Çavuş, İzzet Şener, Merve Şenturan, Çiğdem Şahin, Nesrin Şener, Eda Altınöz, Merve Zurnacı, Mahmut Gür   +8 more
doaj   +1 more source

Quantum chemistry parameters in QSAR toxicity studies of anilines(量子化学参数用于苯胺类化合物的QSAR毒性研究)

Zhejiang Daxue xuebao. Lixue ban, 2003
采用了ChemOffice6.0中MOPAC-AMl量子化学法计算了24种苯胺类化合物的6种量子化学参数,其中取17个化合物作为样本集对pEC50进行多元逐步回归分析,得到最佳方程:经自由度校正的回归系数R=0.985.应用所建立的QSAR模型验证了苯胺类化合物的EC50值,并通过"Jackknife"法中逐一抽取法进行模型检验,验证了该模型具有很好的稳定性,平均残差仅为0.05个对数单位,小于文献值.经过7个预测样本对该模型进行验证,结果表明该模型具有很好的预测能力,并分析了苯胺类化合物的毒性机理.
PEIHong-ping(裴洪平), XUGao-jin(许高金)   +1 more
doaj   +1 more source

Machine learning for the prediction of phenols cytotoxicity

IJAIN (International Journal of Advances in Intelligent Informatics), 2022
Quantitative structure-activity relationships (QSAR) are relevant techniques that assist biologists and chemists in accelerating the drug design process and help understanding many biological and chemical mechanisms.
Latifa Douali
doaj   +1 more source

GIFI-PLS: Modeling of Non-Linearities and Discontinuities in QSAR

, 2000
This paper introduces to the QSAR community a novel method for modeling and understanding non-linear relationships between biological potency and chemical structure properties of molecules.
Lindgren, Fredrik, Eriksson, Lennart, Johansson, Erik, Wold, Svante,   +3 more
core   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Search for antibacterial activity in a number of new S-derivatives (1,2,4-triazole-3(2H)-yl)methyl)thiopyrimidines

Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki, 2021
The relevance of the study of 1,2,4-triazole derivatives with pyrimidine fragment is due to the synthesis of potential broad-spectrum antibacterial drugs, low molecular weight inducers of interferon, and antitumor agents, search for molecular descriptors
Yu. V. Karpenko, O. I. Panasenko
doaj   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

PARP1pred: a web server for screening the bioactivity of inhibitors against DNA repair enzyme PARP-1

EXCLI Journal : Experimental and Clinical Sciences, 2023
Cancer is the leading cause of death worldwide, resulting in the mortality of more than 10 million people in 2020, according to Global Cancer Statistics 2020. A potential cancer therapy involves targeting the DNA repair process by inhibiting PARP-1.
Tassanee Lerksuthirat, Sermsiri Chitphuk, Wasana Stitchantrakul, Donniphat Dejsuphong, Aijaz Ahmad Malik, Chanin Nantasenamat   +5 more
doaj   +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