Results 71 to 80 of about 75,103 (257)

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]

, 2013
A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Bertinetto, Carlo, Duce, Celia, Héberger, Károly, Solaro, Roberto   +3 more
core  

TargetGen‐RNN model discovers novel antibiotic compound targeting drug‐resistant Staphylococcus aureus

Interdisciplinary Medicine, EarlyView.
TargetGen‐recurrent neural network (RNN), an advanced generative model, generated 28,708 unique and novel compounds, identifying SAK‐2970 as a potent antibiotic against drug‐resistant Staphylococcus aureus. Exhibiting strong biofilm inhibition, high therapeutic efficacy, and minimal systemic toxicity in vivo, SAK‐2970 highlights its safety and clinical
Shakeel Ahmad Khan, Adnan Shakoor, Sadia Kanwal   +2 more
wiley   +1 more source

Graph Theory-Based Sequence Descriptors as Remote Homology Predictors

Biomolecules, 2019
Alignment-free (AF) methodologies have increased in popularity in the last decades as alternative tools to alignment-based (AB) algorithms for performing comparative sequence analyses. They have been especially useful to detect remote homologs within the
Guillermin Agüero-Chapin, Deborah Galpert, Reinaldo Molina-Ruiz, Evys Ancede-Gallardo, Gisselle Pérez-Machado, Gustavo A. De la Riva, Agostinho Antunes   +6 more
doaj   +1 more source

Artificial intelligence strategies for predicting kinase inhibitor resistance: A comprehensive review of methods, challenges, and future perspectives

Journal of Intelligent Medicine, EarlyView.
Abstract Kinase inhibitors are essential in targeted cancer therapy, yet resistance often emerges through secondary mutations, activation of compensatory signaling pathways, or drug‐efflux mechanisms. Artificial intelligence (AI) provides a workflow‐based strategy rather than a list of unrelated tools for predicting and addressing kinase‐inhibitor ...
Faris Hassan, Mohanad Ali Deifallah, Alaa Zaghloul, Rania Elgohary   +3 more
wiley   +1 more source

Assessment of risks related to agricultural use of sewage sludge, pig and cattle slurry [PDF]

, 2019
In April 2017, the Organic Business Development Team released a report with 25 recommendations for the Minister of Environment and Food (Det økologiske erhvervsteam 2017).
Brandt, Kristian Kofoed, Cedergreen, Nina, Eggers Pedersen, Kathrine, Hansen, MAx, Magid, Jakob   +4 more
core  

P688: VIRTUAL SCREENING PROTOCOL TO IDENTIFY TYROSINE KINASE INHIBITORS WITH A POTENTIAL TO INTERACT WITH P-GLYCOPROTEIN AND TO ACT AS MDR CHEMOSENSITIZERS: A VALIDATION STUDY

HemaSphere, 2022
E. Beleva, I. Tsakovska, P. Alov, T. Pencheva, I. Lessigiarska, I. Pajeva   +5 more
doaj   +1 more source

Antioxidant activity of some natural essential oils in Vietnam: Comparison between QSAR simulation and experimental study

Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên, 2020
The antioxidant activity of essential oils from leaves of Piper betle L. (T) and Cleistocalyx operculatus L. (V) and aerial parts of Ageratum conyzoides L. (H), indigenously grown in Thua Thien Hue province, Vietnam, is investigated.
Tran Thi Ai My, Le Trung Hieu, Nguyen Thi Thanh Hai, Ton Nu My Phuong, Huynh Thi Phuong Loan, Bui Thi Phuong Thuy, Nguyen Thi Ai Nhung   +6 more
doaj   +1 more source

Surface Chemical Analysis of Plastic Materials by X‐Ray Photoelectron Spectroscopy: Understanding Weathering, Fragmentation and Contaminant Uptake in Marine Environments

Macromolecular Materials and Engineering, EarlyView.
This Perspective demonstrates how X‐ray photoelectron spectroscopy (XPS) uncovers surface chemical changes in plastics, providing insight into weathering‐driven fragmentation and contaminant adsorption. The Perspective underscores XPS's pivotal role in elucidating fragmentation mechanisms, predicting pollutant–plastic interactions, and guiding ...
Tiziano Di Giulio, Cosimino Malitesta, Elisabetta Mazzotta   +2 more
wiley   +1 more source

The Contribution of Cholesterol and Squalene Synthase in Cancer: Molecular Mechanisms, Lipid Rafts and Therapeutic Approaches

Medicinal Research Reviews, EarlyView.
ABSTRACT A plethora of cellular signaling pathways are dysregulated in cancer cells, promoting carcinogenesis and migration. Cholesterol has recently been linked to cancer by several subcellular mechanisms, especially by its involvement in the formation of lipid rafts, which promote oncogenic signaling and cancer cell invasion. Squalene synthase (SQS),
Danai Mavridi, Theodora Katavati, Angeliki P. Kourounakis   +2 more
wiley   +1 more source

Effectiveness of 2D fingerprints for scaffold hopping

, 2011
Background: It has been suggested that similarity searching using 2D fingerprints may not be suitable for scaffold hopping. Methods: This article reports a detailed evaluation of the effectiveness of six common types of 2D fingerprints when they are used
Gardiner, E.J., Holliday, J.D., O'Dowd, C., Willett, P.   +3 more
core   +1 more source