Results 71 to 80 of about 29,861 (222)

Hansch analysis by QSAR model of curcumin and eight of its transformed derivatives with antimicrobial activity against Staphylococcus aureus [PDF]

Journal of Pharmacy & Pharmacognosy Research
Context: In the last decade, antimicrobial resistance cases have been widespread. The discovery and development of new drugs need to be done to overcome the case. Some research has found that some compounds, which are curcumin transformation derivatives,
Dini Kesuma, Galih Satrio Putra, Yahmin Yahmin, Sumari Sumari, Anisa Oktaviana Putri, Farida Anwari, Novynanda Salmasfatah, Melanny Ika Sulistyowaty   +7 more
doaj   +1 more source

What Is the Outlier—Consistent Outlier or Inconsistent Outlier?

Analytical Science Advances, Volume 6, Issue 2, December 2025.
ABSTRACT In the design of molecules, materials and processes, outliers or outlier samples can be included in a dataset when performing machine learning or regression analysis. Although outlier samples with high prediction errors in regression analysis have been divided into bad leverage points and vertical outliers (good leverage points have low ...
Hiromasa Kaneko
wiley   +1 more source

A review on the structural characterization of nanomaterials for nano-QSAR models

Beilstein Journal of Nanotechnology
Quantitative structure–activity relationship (QSAR) models are routinely used to predict the properties and biological activity of chemicals to direct synthetic advances, perform massive screenings, and even to register new substances according to ...
Salvador Moncho, Eva Serrano-Candelas, Jesús Vicente de Julián-Ortiz, Rafael Gozalbes   +3 more
doaj   +1 more source

Targeting Histone H3K9 Methyltransferase G9a as a Potential Therapeutic Strategy for Neuropsychiatric Disorders

Medicinal Research Reviews, Volume 45, Issue 6, Page 1547-1563, November 2025.
ABSTRACT Neuropsychiatric disorders present a multifaceted challenge, characterized by cognitive, social, and motor impairments with manifold underlying mechanisms. Recent attention has turned to epigenetic mechanisms, particularly histone lysine methyltransferases (HKMTs), such as G9a, in understanding fundamental pathogenesis.
Malak Hajar, Tobias Werner, Mihajlo Gajic, Holger Stark, Bassem Sadek   +4 more
wiley   +1 more source

Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer [PDF]

BioImpacts
Introduction: The aromatase enzyme plays an important role in the progress of hormone-dependent breast cancer, especially in estrogen receptor-positive (ER+) breast cancers. In case of postmenopausal women, the aromatization of androstenedione to estrone
Snehal Aditya Arvindekar, Sanket Rathod, Prafulla Balkrishna Choudhari, Pradnya Kiran Mane, Aditya Umesh Arvindekar, Suraj Narayan Mali, Bapu Thorat   +6 more
doaj   +1 more source

Validation of QSAR's [PDF]

Quantitative Structure-Activity Relationships, 1991
Svante Wold, Institute of Chemistry, Umei University, Sweden What is the purpose of developing a QSAR for a given pro- blem, say one of drug optimization? The obvious answer is that the QSAR gives us information of how changes in the structure of the actual compounds influence their biological activity.
openaire   +2 more sources

A Multi‐Property Optimizing Generative Adversarial Network for de novo Antimicrobial Peptide Design

Advanced Science, Volume 12, Issue 38, October 13, 2025.
A Multi‐Property Optimizing Generative Adversarial Network (MPOGAN) is proposed to iteratively learn the relationship between peptides and multiple properties using a dynamically dataset. As the quality of the dataset improves, MPOGAN's ability to design antimicrobial peptides (AMPs) with multiple desired properties is enhanced.
Jiaming Liu, Tao Cui, Tao Wang, Lishan Lin, Xi Zeng, Dazhi Lu, Shaoqing Jiao, Jun Wang, Xiaoyan Li, Shuyuan Xiao, Dongna Xie, Xuecheng Wang, Yongtian Wang, Xuequn Shang, Yinbo Niu, Zhongyu Wei, Jiajie Peng   +16 more
wiley   +1 more source

Computer prediction of toxicity of new S-alkyl derivatives of 1,2,4-triazole

Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki
1,2,4-Triazole derivatives are of researchers’ significant interest due to their diverse biological properties, such as antimicrobial, anti-inflammatory, anticancer, and antioxidant activities.
V. V. Kalchenko, R. O. Shcherbyna
doaj   +1 more source

Repositioning Antimicrobial Peptides Against WHO‐Priority Fungi

Advanced Science, Volume 12, Issue 37, October 6, 2025.
The growing burden of drug‐resistant fungal infections, driven by pathogens such as Candida auris, Cryptococcus neoformans, and Aspergillus fumigatus, underscores the urgent need for novel antifungal therapies. This review explores antimicrobial peptides as promising agents with membrane‐disruptive activity, immunomodulatory properties, and delivery ...
Cesar Augusto Roque‐Borda, Kaila Petronila Medina‐Alarcón, João Paulo Soler Gonçalves Pereira, Thais Cristina dos Anjos Sevilhano, Brigitte Aguilar‐Morón, Fernando Díaz‐Cárdenas, Lucas Silva da Cruz, Francisco Humberto Xavier‐Júnior, Eduardo Festozo Vicente, João Perdigão, Beatriz G. de la Torre, Fernando Albericio, Fernando Rogério Pavan   +12 more
wiley   +1 more source

Artificial intelligence for HIV care: a global systematic review of current studies and emerging trends

Journal of the International AIDS Society, Volume 28, Issue 10, October 2025.
Abstract Introduction Artificial intelligence (AI) and, in particular, machine learning (ML) have emerged as transformative tools in HIV care, driving advancements in diagnostics, treatment monitoring and patient management. The present review aimed to systematically identify, map and synthesize studies on the use of AI methods across the HIV care ...
Sanele Ngcobo, Edith Madela Mntla, Jonathan Shock, Murray Louw, Linda Mbonambi, Thato Serite, Theresa Rossouw   +6 more
wiley   +1 more source