Results 11 to 20 of about 73,727 (214)

QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters [PDF]

Open Chemistry, 2007
Ray Supratim, Sengupta Chandana, Roy Kunal   +2 more
doaj   +2 more sources

QSAR and Molecular Docking Studies on Non-Imidazole-Based Histamine H3 Receptor Antagonists [PDF]

Pharmaceutical Sciences, 2020
Background: In the recent years, histamine H3 receptor (H3R) has been receiving increasing attention in pharmacotherapy of neurological disorders.
Maryam Hamzeh-Mivehroud, Zoha Khoshravan-Azar, Siavoush Dastmalchi   +2 more
doaj   +1 more source

Artificial intelligence paradigm for ligand-based virtual screening on the drug discovery of type 2 diabetes mellitus

Journal of Big Data, 2021
Background New dipeptidyl peptidase-4 (DPP-4) inhibitors need to be developed to be used as agents with low adverse effects for the treatment of type 2 diabetes mellitus. This study aims to build quantitative structure-activity relationship (QSAR) models
Alhadi Bustamam, Haris Hamzah, Nadya A. Husna, Sarah Syarofina, Nalendra Dwimantara, Arry Yanuar, Devvi Sarwinda   +6 more
doaj   +1 more source

QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus

Frontiers in Bioscience-Landmark, 2022
Background: Staphylococcus aureus bacterial infections are still a serious health care problem. Therefore, the development of new drugs for these infections is a constant requirement. Quantitative structure–activity relationship (QSAR) methods can assist
Karel Nesměrák, Andrey Toropov, Ilkay Yildiz   +2 more
doaj   +1 more source

Prediction of pEC50(M) and molecular docking study for the selective inhibition of arachidonate 5-lipoxygenase [PDF]

The Ukrainian Biochemical Journal, 2021
Arachidonate 5-lipoxygenase (ALOX5) is considered a prime target for drug discovery in the area of liver fibrosis, rheumatoid arthritis, atherosclerosis, cancer and asthma.
N. R. Das, P. G. R. Achary
doaj   +1 more source

Ontology of core data mining entities [PDF]

, 2014
In this article, we present OntoDM-core, an ontology of core data mining entities. OntoDM-core defines themost essential datamining entities in a three-layered ontological structure comprising of a specification, an implementation and an application ...
A Bernstein, A Golbraikh, A Karalic, B Smith, B Smith, B Smith, C Silla, C Vens, D Demšar, D Kocev, D Kocev, D Qi, D Young, DJ Hand, F Serban, G Madjarov, G Tsoumakas, GH Bakir, H Mannila, HP Kriegel, I Slavkov, J Vanschoren, K Button, Larisa Soldatova, LN Soldatova, M Courtot, M Ford, M Žáková, MA Avery, MA Avery, MF López, O Spjuth, P Robinson, Panče Panov, Q Yang, R Caruana, R Guha, R Guha, RD King, RD King, RR Brinkman, Sašo Džeroski, T Dietterich, V Podpečan   +43 more
core   +1 more source

Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]

, 2018
The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria, Pecoraro, Beatrice, Tutone, Marco   +2 more
core   +2 more sources

Use of the R-group descriptor for alignment-free QSAR [PDF]

, 2005
An R-group descriptor characterises the distribution of some atom-based property, such as elemental type or partial atomic charge, at increasing numbers of bonds distant from the point of substitution on a parent ring system. Application of Partial Least
Gedeck, P., Hirons, L., Holliday, J.D., Jelfs, S.P., Willett, P.   +4 more
core   +1 more source

Lomefloxacin—Occurrence in the German River Erft, Its Photo-Induced Elimination, and Assessment of Ecotoxicity

Clean Technologies, 2020
Pharmaceuticals in waters represent a worldwide problem of today. Advanced oxidation processes (AOPs) are being researched for elimination of the ecological hazard.
Melanie Voigt, Benjamin Hentschel, Nina Theiss, Christina Savelsberg, Indra Bartels, Anna Nickisch-Hartfiel, Martin Jaeger   +6 more
doaj   +1 more source

A QSAR Study on the 4-Substituted Coumarins as Potent Tubulin Polymerization Inhibitors [PDF]

Advanced Pharmaceutical Bulletin, 2020
Purpose: Despite the discovery and synthesis of several anticancer drugs, cancer is still a major life threatening incident for human beings after cardiovascular diseases.
Leila Dinparast, Siavoush Dastmalchi
doaj   +1 more source