Results 91 to 100 of about 14,133 (217)

Physics‐Based AI‐Augmented Workflows Discovering Candidate Graphene Quantum Dot Near‐Infrared Chromophores

Journal of Computational Chemistry, Volume 47, Issue 29, November 5, 2026.
Identifying molecular structures responsible for near‐infrared (NIR) emission in graphene quantum dots (GQDs) remains challenging because of their structural complexity. Here, we develop a computational framework that integrates rule‐based molecular generation, semi‐empirical quantum chemistry calculations, machine learning, and time‐dependent density ...
Naga Mani Gajula, Muhammad Hammad Ali, Md. Masud Rana, Benjamin G. Janesko   +3 more
wiley   +1 more source

Treatment of non-small cell lung cancer using chem-bioinformatics-driven engineering of exosomal cargo-vehicle for telmisartan and pioglitazone targeted-delivery

Scientific Reports
The activation of the PPARG transcription factor is linked to reduced non-small cell lung cancer (NSCLC) growth. Bioinformatics, cheminformatics, and molecular docking/dynamics studies assessing pioglitazone and telmisartan as repurposed PPARG agonists ...
Nadia M. Hamdy, Eman F. Sanad, Shaymaa E. Kassab, Merhan Essam, Monica A. Guirguis, Emad B. Basalious, Ahmed S. Sultan   +6 more
doaj   +1 more source

A read-across data gap filling approach for the emission of Volatile Organic Compounds (VOCs) in plastic waste recycling

Next Sustainability
This study employs a read-across approach, generating similarity-based hypotheses to predict the removal efficiency of VOCs (Volatile Organic Compounds) during the recycling of plastic film waste. The objective was to estimate VOC emissions under various
Md Mobarak Hossain, Kunal Roy
doaj   +1 more source

Bridging the Scalability Gap: From the Fourth Paradigm to Interconnected Discovery Ecosystems in Perovskite Photovoltaics

Advanced Energy and Sustainability Research, Volume 7, Issue 11, November 2026.
Perovskite photovoltaics face persistent challenges in stability, reproducibility, data fragmentation, and scale‐up. An interconnected discovery ecosystem is proposed to bridge the gap between prediction and experimental realization by integrating AI‐assisted design, autonomous experimentation, physical–digital synchronization, provenance‐aware data ...
Jamal Uddin Ahamed, Maitry Barua, Tahamina Najnin, Intefar Samim Sami   +3 more
wiley   +1 more source

AI‐Driven Synthesis in Medicinal Chemistry: Integrating Large Language Models, Robotic Automation, and Sustainability Metrics to Accelerate Drug Discovery

Medicinal Research Reviews, Volume 46, Issue 6, Page 1798-1823, November 2026.
ABSTRACT Artificial intelligence (AI) is transforming synthetic chemistry from task‐specific predictors into integrated platforms that unify retrosynthesis, reaction optimization, and closed‐loop robotic automation. This review highlights how AI‐assisted planning and robotic execution shorten cycle times, reduce step counts, and improve route ...
Amit Gangwal, Antonio Lavecchia
wiley   +1 more source

Updated Scientific Opinion on the risks for animal and human health related to the presence of phomopsins in feed and food

EFSA Journal, Volume 24, Issue 11, November 2026.
Abstract The EFSA CONTAM Panel assessed the risks for animal and human health related to the presence of phomopsins in feed and food. Lupins are considered the main source of phomopsins. Since the previous CONTAM Panel 2012 Opinion on phomopsins, new studies investigated the structural diversity of phomopsins.
EFSA Panel on Contaminants in the Food Chain (CONTAM), Helle Katrine Knutsen, Agneta Åkesson, Margherita Bignami, Laurent Bodin, James Kevin Chipman, Gisela Degen, Antonio Hernández‐Jerez, Tim Hofer, Christer Hogstrand, Stefano Landi, Jean‐Charles Leblanc, Kyriaki Machera, Evangelia Ntzani, Isabelle P. Oswald, Salomon Sand, Katharina Vejdovszky, Barbara Viviani, Vasileios Bampidis, Guido Rychen, Ronald Maul, Edoardo Carnesecchi, Jean‐Lou Dorne, Petra Gergelová, Eirini Kouloura, Elena Rovesti, Lydia Alarcón Asensio, Sofie Schryvers, Chantra Eskes   +28 more
wiley   +1 more source

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

Beilstein Journal of Nanotechnology
A comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention.
Joyita Roy, Kunal Roy
doaj   +1 more source

Riluzole‐Derived Benzo[d]thiazoles as CK1δ Inhibitors for Amyotrophic Lateral Sclerosis‐Related Neurodegeneration

ChemMedChem, Volume 21, Issue 20, 28 October 2026.
Riluzole metabolism guided the design of benzo[d]thiazole inhibitors of casein kinase 1 delta (CK1δ), a kinase linked to amyotrophic lateral sclerosis (ALS). Docking supported ATP site recognition by the hydroxylamine metabolite and hydrazine analogues, leading to compounds showing improved potency and retained predicted blood brain barrier ...
Simone Adorinni, Ilenia Grieco, Stefano Morasso, Michelle Fornasier, Gianluca Novello, Veronica Salmaso, Loreto Martínez‐González, Eleonora Cescon, Davide Bassani, Giovanni Adriano Bassan, Teresa Gianferrara, Filippo Prencipe, Veronika Kost, Tatiana Da Ros, Paola Storici, Ana Martinez, Giampiero Spalluto, Stefano Moro, Stephanie Federico   +18 more
wiley   +1 more source

Cheminformatics and the Mean [PDF]

Molecular Informatics, 2018
Gisbert Schneider, Knut Baumann
openaire   +2 more sources

SBE13, a newly identified inhibitor of inactive polo-like kinase 1 [PDF]

, 2010
Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 Protein kinases are important targets for drug development.
Ewgenij Proschak, Keppner Sarah, Keppner, Sarah, Proschak, Ewgenij, Spänkuch B, Sarah Keppner, Spänkuch-Schmitt, Birgit, Schneider, Gisbert (Prof. Dr.), Gisbert Schneider, B Spänkuch, Proschak Ewgenij, Schneider Gisbert   +11 more
core   +1 more source