Results 81 to 90 of about 12,257 (212)

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

Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges

Epilepsia Open, EarlyView.
Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source

A Comprehensive Study to Compare Different Compound Representations for Predicting Carcinogenicity In Vivo

Journal of Applied Toxicology, EarlyView.
ABSTRACT Carcinogenicity evaluation is a critical component of chemical risk assessment, yet traditional in vivo testing remains time consuming, costly, and ethically challenging. Computational approaches based on machine learning offer promising alternatives, but the relative contributions of different molecular representation strategies for ...
Iuri Barbosa Pereira, Rogerio Salvini, Eloisa Dutra Caldas   +2 more
wiley   +1 more source

Cheminformatics methods. [PDF]

, 2012
New associations discovered by cheminformatics methods. The Similarity Ensemble Approach (SEA) uses ligand similarity methods to discover potential new associations between drugs and targets. Reprinted with permission from [33].
Russ B. Altman (6158), Konrad J. Karczewski (107090), Roxana Daneshjou (107092)   +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

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

Medicinal Research Reviews, EarlyView.
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

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

Structural and Biochemical Characterization of the Diaminopimelate Epimerase DapF From Pseudomonas aeruginosa PA14

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT The emergence of antibiotic resistance in bacteria is a major threat to global public health. To combat increasingly drug‐resistant bacteria like Pseudomonas aeruginosa, new targets for pharmaceuticals need to be explored. One such potential target for P.
Philipp Schneider, Claudia Hanko, Konrad Büssow, Stefan Schmelz, Wulf Blankenfeldt   +4 more
wiley   +1 more source

Deep Molecular Representation in Cheminformatics [PDF]

, 2019
It is clear that the molecular representations are clustered by the corresponding ELUMO values 7 Conclusion In this work the applications of machine learning in Cheminformatics are outlined together with the background of quantum-chemical  ..
Saydam, Serkan ; https://orcid.org/, Ramandi, HL, Crosky, A ; https://orcid.org/, Hamed Lamei Ramandi, Mojtaba Maghrebi, Lamei Ramandi, Hamed ; https://orcid.org/, Jiang, P, Alan Crosky, Peng Jiang, Maghrebi, Mojtaba ; https://orcid.org/, Serkan Saydam   +10 more
core   +2 more sources