Results 31 to 40 of about 73,727 (214)

QSAR study by 1,2,4-triazoles using several physicochemical descriptors

Macedonian Journal of Chemistry and Chemical Engineering, 2009
A QSAR study on the inhibition of Bacillus subtilis and Salmonella enteritidis by 1,2,4-triazoles using several physicochemical descriptors was performed. The 1,2,4-triazoles consist of 18 derivatives with N1-aryl- or N1- heteroaryl substituted rings and
Vesna Dimova, Nada Perišić-Janjić
doaj   +1 more source

Exploring Artificial Intelligence's Potential to Enhance Conventional Anticancer Drug Development. [PDF]

Drug Dev Res
ABSTRACT Cancer affects one in three to four people globally, with over 20 million new cases and 10 million deaths annually, projected to rise to 35 million cases by 2050. Developing effective cancer treatments is crucial, but the drug discovery process is a highly complex and expensive endeavor, with success rates sitting well below 10% for oncologic ...
Bobolea SȘ, Hinoveanu MI, Dimitriu A, Brașoveanu MA, Iliescu CN, Dinu-Pîrvu CE, Ghica MV, Anuța V, Popa L, Prisada RM.   +9 more
europepmc   +2 more sources

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus [PDF]

, 2018
Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against ...
Andrew V Stachulski, Brian M Eklov, Chandrakala Pidathala, Eleanor C Row, Giuseppe Belardo, J Edward Semple, Jean-Francois Rossignol, La Frazia S, M Gabriella Santoro, Mazhar Iqbal, Neil G Berry, Paul M O'Neill, Podlogar BL, Rossignol JF, Rossignol JF, Sara Piacentini, Sarah A Allman, Simone La Frazia   +17 more
core   +1 more source

Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling

Environment International
Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in ...
Michalina Mudlaff, Anita Sosnowska, Leonid Gorb, Natalia Bulawska, Karolina Jagiello, Tomasz Puzyn   +5 more
doaj   +1 more source

The Journal of Computer-Aided Molecular Design: a bibliometric note [PDF]

, 2011
Summarizes the articles in, and the citations to, volumes 2-24 of the Journal of Computer-Aided Molecular Design. The citations to the journal come from almost 2000 different sources that span a very wide range of academic subjects, with the most heavily
Willett, P.
core   +2 more sources

Industry-scale application and evaluation of deep learning for drug target prediction [PDF]

, 2019
Artificial intelligence (AI) is undergoing a revolution thanks to the breakthroughs of machine learning algorithms in computer vision, speech recognition, natural language processing and generative modelling.
Ashby, Thomas J., Böhm, Stanislav, Ceulemans, Hugo, Chen, Hongming, Chupakhin, Vladimir, Cima, Vojtěch, Engkvist, Ola, Golib-Dzib, Jose-Felipe, Greene, Nigel, Hochreiter, Sepp, Jeliazkova, Nina, Klambauer, Günter, Martinovič, Jan, Mayr, Andreas, Sturm, Noe, Van, Thanh Le, Vander Aa, Tom, Vandriessche, Yves, Wegner, Joerg   +18 more
core   +2 more sources

Virtual docking screening and QSAR studies to explore AKT and mTOR inhibitors acting on PI3K in cancers

Contemporary Oncology, 2020
The phosphoinositide 3-kinase (PI3K) pathway is an important regulator of cell proliferation and metabolism. PI3K activation initiates a signal transduction cascade, of which the major effectors are the kinases AKT and mTOR.
Ilham Kandoussi, Oussama Benherrif, Wiame Lakhlili, Jamal Taoufik, Azeddine Ibrahimi   +4 more
doaj   +1 more source

Tailoring Advanced Metal‐Based Nanomedicines for Adaptable Nanodynamic Disease Therapies and Theranostics

Advanced Materials, EarlyView.
This review summarizes recent advances in metal‐based nanomaterials (MBNs) as multifunctional platforms for next‐generation diagnostics and nanodynamic therapies (NDTs), highlighting their structural tunability, diverse therapeutic modalities, and broad biomedical applications in oncology and infectious disease control.
Qihang Ding, Wenhao Li, Ling Mei, Suling Luo, Jing Tao, Chongxiu Shi, Hongping Yang, Wei Feng, Yungchang Chen, Yu Chen, Jong Seung Kim, Xue Shen   +11 more
wiley   +1 more source

Global Antifungal Profile Optimization of Chlorophenyl Derivatives against Botrytis cinerea and Colletotrichum gloeosporioides [PDF]

, 2009
Twenty-two aromatic derivatives bearing a chlorine atom and a different chain in the para or meta position were prepared and evaluated for their in vitro antifungal activity against the phytopathogenic fungi Botrytis cinerea and Colletotrichum ...
Aleu J., Aleu J., Aleu J., Barbosa D., Barbosa de Oliveira D., Burkert U., Bustillo A. J., Bustillo A. J., Bustillo A. J., Clark T., Coleman T. F., Coleman T. F., Coley-Smith J. R., Colmenares A. J., Cruciani G., Cruz-Monteagudo M., Cruz-Monteagudo M., De Boor C., Duke S. O., Echeverri F., Efron B., Eriksson L., Gerald C. F., Gramatica P., Hasegawa K., Hou T. J., Leardi R., Patil I. S., Reino J. L., Saiz-Urra L., Van Waterbeemd H., Yasri A.   +31 more
core   +2 more sources

First‐Principles Structure–Activity Relationship Insights Into Phenolic Scaffolds: QSAR Modeling and Drug‐Likeness Screening

Advanced Theory and Simulations, EarlyView.
Integrated machine learning framework for phenolic derivatives: classification (toxicity) and regression (logP) models identify top drug‐like compounds. Random Forest outperformed for toxicity, while Linear Regression best predicted logP. A weighted scoring approach prioritized five safe, lipophilicity‐optimized candidates, supporting rational ...
Houria Nacer, Sridhar Priyankha, Gopal Hema, Anouar Zerouali, Hamza Haddag, Muneerah Mogren Al Mogren, Muthuramalingam Prakash, Majdi Hochlaf   +7 more
wiley   +1 more source