Results 111 to 120 of about 75,103 (257)

QSAR analysis of some azole derivatives as potent aromatase inhibitors [PDF]

Trends in Pharmaceutical Sciences, 2018
A high proportion of breast tumors are hormone-dependent, implying that endogenous estrogens play a critical role in cancer cell proliferation. One of the most effective strategies for the treatment of breast cancer is reduction of estrogens level by ...
Razeih Sabet, Soghra Khabnadideh, Samaneh Mohseni, Ayyub Mojaddami, Zahra Rezaei   +4 more
doaj  

Structure-activity correlations for organophosphorus ester anticholinesterases. Part 2: CNDO/2 calculations applied to ester hydrolysis rates [PDF]

Quantitative structure-activity relationships are presented for the hydrolysis of organophosphorus esters, RR'P(O)X, where R and R' are alkyl and/or alkoxy groups and X is fluorine, chlorine or a phenoxy group.
Golub, M. A., Johnson, H., Kenley, R. A., Rynard, C.   +3 more
core   +1 more source

Identifying and Prioritizing Chemicals with Uncertain Burden of Exposure: Opportunities for Biomonitoring and Health-Related Research. [PDF]

, 2019
BackgroundThe National Institutes of Health's Environmental influences on Child Health Outcomes (ECHO) initiative aims to understand the impact of environmental factors on childhood disease. Over 40,000 chemicals are approved for commercial use.
(Environmental influences on Child Health Outcomes), Beamer, Paloma I, Bennett, Deborah H, Boyles, Rebecca R, Buckley, Jessie P, Kannan, Kurunthachalam, Pellizzari, Edo D, Wang, Aolin, Woodruff, Tracey J, Zhu, Yeyi   +9 more
core  

QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson’s Disease

Journal of Integrative Bioinformatics, 2019
Parkinson’s disease is one of the most common neurodegenerative illnesses in older persons and the leucine-rich repeat kinase 2 (LRRK2) is an auspicious target for its pharmacological treatment. In this work, quantitative structure–activity relationship (
Sebastián-Pérez Víctor, Martínez María Jimena, Gil Carmen, Campillo Nuria Eugenia, Martínez Ana, Ponzoni Ignacio   +5 more
doaj   +1 more source

Structure–Property Associations: Breaking Paradigms for Linking Chemical Structures and Biological Properties in Drug Discovery

ChemMedChem, Volume 21, Issue 1, January 2026.
The figure contrasts traditional structure–activity relationships, which assume direct links between chemical structures and biological activity, with structure–property associations (SPAs), which capture indirect connections across multiple biological scales.
Edgar López‐López, J. Israel Espinoza‐Castañeda, Karina Martinez‐Mayorga, José L. Medina‐Franco   +3 more
wiley   +1 more source

Piperazine Derivatives: A Privileged Scaffold in Modern Synthesis and Medicinal Chemistry

ChemistryOpen, Volume 15, Issue 1, January 2026.
Piperazine‐based bioactive molecules represent a versatile class of compounds with broad therapeutic potential. Structural modification of the piperazine scaffold governs key structure–activity relationships, enabling antibacterial, antifungal, antitumor, neuroactive, and anti‐inflammatory activities.
Assel Ten, Raushan Koizhaiganova, Dilnaz Bissenbay, Bagila Tursynova, Zhanar Zhaxibayeva, Valentina Yu   +5 more
wiley   +1 more source

QSAR

, 2019
Citation: 'QSAR' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.Q04966 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms. Requests for commercial usage of
openaire   +1 more source

Neural Controlled Differential Equation and Its Application in Pharmacokinetics and Pharmacodynamics

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 1, January 2026.
Neural controlled differential equations (NCDE), driven by control variables, are capable to learn the discontinuous dynamics in the PK and PD datasets. ABSTRACT With the recent advances in machine learning (ML) and artificial intelligence (AI), data‐driven modeling approaches for pharmacokinetics (PK) and pharmacodynamics (PD) have gained popularity ...
Zhisong Wu, Pingyao Luo, Rong Chen, Yaou Liu, Weizhe Jian, Tianyan Zhou   +5 more
wiley   +1 more source

QSAR study and theoretical investigation on the lethality of halogenated aliphatic hydrocarbons toward Aspergillus (A.) Nidulans

AIMS Environmental Science
The prediction of Aspergillus (A.) nidulans toxicities (log1/D37) for a set of 55 halogenated aliphatic hydrocarbons (HAHs) was thoroughly investigated using density functional theory (DFT) computations.
Jabir H. Al-Fahemi, Faten A. Aljiffrey, Elshafie A. M. Gad, Mahmoud A. A. Ibrahim   +3 more
doaj   +1 more source

Animal Venoms as Peptide Libraries for the Discovery of Antiglioblastoma Agents

Biochemistry Research International, Volume 2026, Issue 1, 2026.
Glioblastoma is one of the most aggressive and widely recognized types of brain tumors, characterized by significant cellular and molecular diversity and an inherently aggressive nature. The treatment remains highly challenging, with limited effectiveness and persistently low survival rates.
Livia Ramos Santiago, Edgar Alejandro Pinos Tamayo, Daniel Moreira dos Santos, Bonglee Kim, José R. Almeida, Rosy Iara Maciel de Azambuja Ribeiro, Marco Eigenfeld   +6 more
wiley   +1 more source