Results 21 to 30 of about 1,790,645 (373)

Development and Evaluation of Conformal Prediction Methods for Quantitative Structure–Activity Relationship [PDF]

ACS Omega
Yuting Xu, Andy Liaw, Robert P. Sheridan, Vladimir Svetnik   +3 more
doaj   +2 more sources

Nonlinear Prediction of Quantitative Structure−Activity Relationships [PDF]

Journal of Chemical Information and Computer Sciences, 2004
Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combined with leading edge machine learning algorithms to predict logP on new compounds more accurately than ...
Tiño, Peter, Nabney, Ian T., Williams, Bruce S., Lösel, Jens, Sun, Yi   +4 more
openaire   +5 more sources

Quantitative structure-activity relationship modelling of influenza M2 ion channels inhibitors [PDF]

Journal of the Serbian Chemical Society, 2021
A series of adamantane derivatives (rimantadine and amantadine) incorporating amino-acid residues are investigated by simplex representation of molecular structure (SiRMS) approach in order to found correlation between chemical structures of investigated
Stankova Ivanka G., Chayrov Radoslav L., Schmidtke Michaela, Danalev Dancho L., Ognichenko Liudmila N., Artemenko Anatoly G., Shapkin Valery A., Kuz'min Victor E.   +7 more
doaj   +1 more source

Quantitative Structure–Activity Relationship Models for Predicting Inflammatory Potential of Metal Oxide Nanoparticles

Environmental Health Perspectives, 2020
Background: Although substantial concerns about the inflammatory effects of engineered nanomaterial (ENM) have been raised, experimentally assessing toxicity of various ENMs is challenging and time-consuming.
Y. Huang, Xuehua Li, Shu-juan Xu, Huizhen Zheng, Lili Zhang, Jingwen Chen, H. Hong, R. Kusko, Ruibin Li   +8 more
semanticscholar   +1 more source

Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives [PDF]

Mongolian Journal of Biological Sciences, 2008
Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value.
Jambalsuren Bayarmaa, Vladimir Frecer
doaj   +1 more source

Study on Quantitative Structure - Activity Relationship of Substituted - 2 - Phenylisothiazolinones Compounds [PDF]

Cailiao Baohu, 2022
Quantitative structure - activity relationship studies the relationship between molecular structure and antibacterial activity, which can provide a theoretical basis for predicting the molecular structure of new compounds, synthesizing and designing new ...
YANG Xing, YAN Ying, ZHOU Hao, WU Laiming, CAI Lankun
doaj   +1 more source

Synthesis, Characterization, and Antifungal Evaluation of Thiolactomycin Derivatives

Engineering, 2020
5-Substituted benzylidene 3-acylthiotetronic acids are antifungal. A series of 3-acylthiotetronic acid derivatives with varying substitutions at the 5-position were designed, synthesized, and characterized, based on the binding pose of 3-acyl thiolactone
Pei Lv, Yiliang Chen, Dawei Wang, Xiangwei Wu, Qing X. Li, Rimao Hua   +5 more
doaj   +1 more source

Application of Hansch’s Model to Capsaicinoids and Capsinoids: A Study Using the Quantitative Structure−Activity Relationship. A Novel Method for the Synthesis of Capsinoids [PDF]

, 2010
We describe a synthetic approach for two families of compounds, the capsaicinoids and capsinoids, as part of a study of the quantitative relationship between structure and ...
Appendino G., Barbero G. F., Barbero G. F., Bennett D. J., Careaga M., Chou J., Constant H. L., Gannett P. M., Hancock C. R., Henderson D. E., Iwai K., Kaga H., Kagan I. A., Kim C. S., Kobata K., Kobata K., Lipinski C. A., Macho A., Macias F. A., Mannhold R., Morris G. C., Nitsch J. P., Ohnuki K., Ohnuki K., Perucka I., Rekker R. F., Rosa A., Sancho R., Surh Y. J., Sutoh K., Torregiani E., Unnikrishnan M. C., Zewdie Y.   +32 more
core   +3 more sources

More on Comparison Between First Geometric-Arithmetic Index and Atom-Bond Connectivity Index [PDF]

, 2015
The first geometric-arithmetic (GA) index and atom-bond connectivity (ABC) index are molecular structure descriptors which play a significant role in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship ...
Akbar Ali, Akhlaq Ahmad, Bhatti, Zahid Raza   +3 more
core   +2 more sources

Dataset of 2-(2-(4-aryloxybenzylidene) hydrazinyl) benzothiazole derivatives for GQSAR of antitubercular agents

Data in Brief, 2017
Fragment based Quantitative structure activity relationship (QSAR) analysis on reported 25 2-(2-(4-aryloxybenzylidene) hydrazinyl) benzothiazole dataset as antitubercular agents were carried out.
Amit S. Tapkir, Sohan S. Chitlange, Ritesh P. Bhole   +2 more
doaj   +1 more source