Results 91 to 100 of about 12,257 (212)

Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs

Scientific Reports
We have adopted the classification Read-Across Structure–Activity Relationship (c-RASAR) approach in the present study for machine-learning (ML)-based model development from a recently reported curated dataset of nephrotoxicity potential of orally active
Arkaprava Banerjee, Kunal Roy
doaj   +1 more source

Delafloxacin suppresses DEPDC1 expression and induces G2/M arrest in non‐small cell lung cancer cells: A drug repurposing study

Smart Molecules, EarlyView.
This study presents Delafloxacin repurposed as a DEPDC1‐targeting therapeutic aiming to suppress lung cancer progression. It highlights a novel strategy for lung cancer treatment with potential clinical applications. Abstract Emerging evidence highlights the oncogenic role of the Dishevelled, Egl‐10, and Pleckstrin domains containing 1 (DEPDC1) gene in
Noman Ali, Farishta Shafiq, Mishal Iftikhar, Muhammad Shahzad Zafar, Muhammad Shoaib   +4 more
wiley   +1 more source

Insights Into the Biological Mechanisms and Multifunctional Health Benefits of Morelloflavone

eFood, Volume 7, Issue 4, August 2026.
Morelloflavone (MF), a biflavonoid from Garcinia and related species, exhibits broad human health benefits through antioxidant, anti‐inflammatory, anticancer, and metabolic regulatory effects. This review highlights its molecular mechanisms, biosynthesis, and emerging roles in chronic disease prevention, emphasizing systems biology and machine learning
Yi Liu, Ziyong Mao, Jesus Simal‐Gandara, Zi Chen, Hui Cao   +4 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

Applications and limitations of AI tools in enzyme design

Protein Science, Volume 35, Issue 8, August 2026.
Abstract Enzymes catalyze various different chemical reactions often with high efficiency and selectivity compared to synthetic catalysts. Advances in protein engineering over the past decades have allowed researchers to design enzymes, improving their catalytic performance and adapting them for specific or entirely novel chemical reactions.
Rosa Teijeiro‐Juiz, Nina Egeler, Grzegorz Jamróg, Marion Ringel, Thomas Brück, Bruno Di Geronimo, Bernhard Loll   +6 more
wiley   +1 more source

Chemoinformatics and Drug Discovery

Molecules, 2002
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and ...
Arnold Hagler, Jun Xu
doaj   +1 more source

RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models

Protein Science, Volume 35, Issue 8, August 2026.
Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the ...
Yana Rose, Ronald Brown, Maria Voigt, Charmi Bhikadiya, Sebastian Bittrich, Jose M. Duarte, Joan Segura, Rachel Kramer Green, Stephen K. Burley   +8 more
wiley   +1 more source

Protein Data Bank (PDB) Archive: a new architecture (beta) for scalable, PDBx/mmCIF‐based data distribution

Acta Crystallographica Section D, Volume 82, Issue 8, Page 982-989, August 2026.
wwPDB has extended PDB IDs to 12 characters with a prefix `pdb_' followed by eight alphanumeric characters in lower case (for example pdb_1000axyz). A beta version of the PDB Archive (https://files‐beta.wwpdb.org), with extended PDB IDs and an improved directory structure, is now available to help communities adopt extended PDB IDs and the PDBx/mmCIF ...
Zukang Feng, Balakumaran Balasubramaniyan, Gert-Jan Bekker, Jose M. Duarte, Vladimir Guranovic, Jeremy Henry, Sreenath S. Nair, Ezra Peisach, Dennis W. Piehl, Aditya Pingale, James Smith, Brinda Vallat, Reiko Yamashita, Arthur Zalevsky, Kyle Morris, Jeff Hoch, Genji Kurisu, Sameer Velankar, Stephen K. Burley, Jasmine Y. Young   +19 more
wiley   +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

Fast, efficient fragment-based coordinate generation for Open Babel

Journal of Cheminformatics, 2019
Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for cheminformatics and across a wide range of molecular modeling.
Naruki Yoshikawa, Geoffrey R. Hutchison
doaj   +1 more source