Results 71 to 80 of about 12,214 (208)

Reassessing Interkingdom Horizontal Gene Transfer Suggests Limited Influence on Plant Genomes

Ecology and Evolution
Horizontal gene transfer (HGT) is a well‐established mechanism of genetic innovation in bacteria, but its impact on eukaryotes—and particularly on plants—remains debated.
Kevin Aguirre‐Carvajal, Vinicio Armijos‐Jaramillo   +1 more
doaj   +1 more source

A q-RASAR approach for oral and inhalational toxicity prediction of perfluorinated and polyfluorinated compounds (PFCs) using rodent toxicity data

NAM Journal
The global demand for perfluorinated and polyfluorinated compounds (PFCs), including the subclass of per- and polyfluoroalkyl substances (PFASs), has grown due to their extreme stability and resistance to heat, enabling diverse industrial applications ...
Sagnik Sarkar, Souvik Pore, 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

Cheminformatics for Risk Assessment of Transformation Products

, 2023
Cheminformatics analysis using RDKit of Transformation Products for Risk Assessment done in a Jupyter Notebook.
Adelene Lai
core   +1 more source

The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset

Scientific Reports
With the exponential progress in the field of cheminformatics, the conventional modeling approaches have so far been to employ supervised and unsupervised machine learning (ML) and deep learning models, utilizing the standard molecular descriptors, which
Arkaprava Banerjee, Kunal Roy
doaj   +1 more source

Substrate scope of ancestral versus modern family‐1 glycosidases

Protein Science, Volume 35, Issue 7, July 2026.
Abstract Experimental studies support that protein engineering based on ancestral sequence reconstruction often leads to variants with biotechnologically useful biomolecular properties. These may include high stability, enhanced conformational flexibility and a modified catalysis range.
Luis I. Gutierrez‐Rus, Dušan Petrović, Pascal Schneider, Katja Zorn, Gloria Gamiz‐Arco, Rocío Romero‐Zaliz, Ignacio Suarez‐Martin, Leonardo De Maria, Francesco Falcioni, Valeria A. Risso, Martin A. Hayes, Jose M. Sanchez‐Ruiz   +11 more
wiley   +1 more source

Human-Readable SMILES: Translating Cheminformatics to Chemistry

, 2021
Molecular string representations are a key asset in cheminformatics and are becoming increasingly relevant to the general chemical community, due to the steadily growing impact of Big Data and Machine Learning.
Diego, Garay Ruiz, Diego, Garay-Ruiz, Carles, Bo   +2 more
core   +1 more source

Teaching Cheminformatics through a Collaborative Intercollegiate Online Chemistry Course (OLCC) [PDF]

, 2020
While cheminformatics skills necessary for dealing with an ever-increasing amount of chemical information are considered important for students pursuing STEM careers in the age of big data, many schools do not offer a cheminformatics course or ...
Dean H. Johnston, Fulfer, Kristen D, Kim, Sunghwan, Ye Li, Leah R. McEwen, Johnston, Dean, Bucholtz, Ehren C., Muzyka, Jennifer, McEwen, Leah R, Lang, Andrew SID, Bucholtz, Ehren, Briney, Kristin, Lang, Andrew, Morsch, Layne A., Sunghwan Kim, Andrew P. Cornell, Cornell, Andrew, McEwen, Leah R., Jennifer L. Muzyka, Belford, Robert E., Delmar Larsen, Li, Ye, Johnston, Dean H., Cornell, Andrew P, Kristen D. Fulfer, Larsen, Delmar, Morsch, Layne A, Kristin Briney, Muzyka, Jennifer L., Andrew S.I.D. Lang, Cornell, Andrew P., Jordi Cuadros, Lang, Andrew S.I.D., Ehren C. Bucholtz, Hepler-Smith, Evan, Evan Hepler-Smith, Cuadros, Jordi, Tanya Gupta, Belford, Robert, Layne A. Morsch, Gupta, Tanya, McEwen, Leah, Morsch, Layne, Robert E. Belford, Fulfer, Kristen D., Muzyka, Jennifer L, Johnston, Dean H, Belford, Robert E, Fulfer, Kristen, Bucholtz, Ehren C   +49 more
core   +1 more source

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

Leveraging Artificial Intelligence and Large Language Models for Cancer Immunotherapy

Advanced Science, Volume 13, Issue 35, 24 June 2026.
Cancer immunotherapy faces challenges in predicting treatment responses and understanding resistance mechanisms. Artificial intelligence (AI) and machine learning (ML) offer powerful solutions for cancer immunotherapy in patient stratification, biomarker discovery, treatment strategy optimization, and foundation model development.
Xinchao Wu, Mengtao Sun, Lusheng Li, Jieqiong Wang, Shibiao Wan   +4 more
wiley   +1 more source