Results 21 to 30 of about 402,784 (308)

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

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

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

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

Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models

iScience, 2021
Summary: Early quantitative structure-activity relationship (QSAR) technologies have unsatisfactory versatility and accuracy in fields such as drug discovery because they are based on traditional machine learning and interpretive expert features.
Jiashun Mao, Javed Akhtar, Xiao Zhang, Liang Sun, Shenghui Guan, Xinyu Li, Guangming Chen, Jiaxin Liu, Hyeon-Nae Jeon, Min Sung Kim, Kyoung Tai No, Guanyu Wang   +11 more
doaj   +1 more source

Quantitative Structure–Activity Relationship Modeling of Kinase Selectivity Profiles

Molecules, 2017
The discovery of selective inhibitors of biological target proteins is the primary goal of many drug discovery campaigns. However, this goal has proven elusive, especially for inhibitors targeting the well-conserved orthosteric adenosine triphosphate ...
Sandeepkumar Kothiwale, Corina Borza, Ambra Pozzi, Jens Meiler   +3 more
doaj   +1 more source

Structure Features of Peptide-Type SARS-CoV Main Protease Inhibitors: Quantitative Structure Activity Relationship Study

, 2020
In the present work, an extensive QSAR (Quantitative Structure Activity Relationships) analysis of a series of peptide-type SARS-CoV main protease (MPro) inhibitors following the OECD guidelines has been accomplished.
Vesna, Rastija, Meghshyam K., Patil, Ajaykumar, Gandhi, Vijay, Masand   +3 more
core   +1 more source

A machine learning approach in predicting mosquito repellency of plant – derived compounds

Nova Biotechnologica et Chimica, 2018
The increasing prevalence of mosquito – borne diseases has prompted intensified efforts in the prevention of being bitten by the vector. Among the various strategies of vector control, the application of repellents provides instant and effective ...
Janairo Jose Isagani B., Janairo Gerardo C., Co Frumencio F.   +2 more
doaj   +1 more source

Prediction of the inhibitory activity of benzimidazole derivatives against Bacillus spp. [PDF]

Acta Periodica Technologica, 2011
In the present paper, the antibacterial activity of some 1-benzylbenzimidazole derivatives was evaluated against Gram-positive bacteria Bacillus spp. by using QSAR (quantitative structure-activity relationship). The tested compounds displayed in vitro
Podunavac-Kuzmanovića Sanja O., Cvetković Dragoljub D., Gadžurić Slobodan B.   +2 more
doaj   +1 more source

Quantitative structure-activity relationships to predict antibacterial effect of some benzimidazole derivatives [PDF]

Acta Periodica Technologica, 2008
The antibacterial activity of some substituted benzimidazole derivatives against Gram negative bacteria Escherichia coli was investigated. The tested compounds displayed in vitro inhibitory activity and their minimum inhibitory concentrations were ...
Podunavac-Kuzmanović Sanja O., Barna Dijana J., Cvetković Dragoljub D.   +2 more
doaj   +1 more source