Results 71 to 80 of about 14,133 (217)

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   +1 more source

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 empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

Journal of Cheminformatics - Volume 4

, 2013
Collection of all CC-BY-licensed Volume 4 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Biocatalytic synthesis of S‐adenosyl‐l‐methionine analogues for allosteric activation of cystathionine‐β‐synthase

The FEBS Journal, EarlyView.
Cystathionine‐β‐synthase (CBS) helps remove harmful homocysteine and supports the production of protective sulfur‐containing molecules. Using its natural activator, S‐adenosyl‐l‐methionine, as a template, we designed and tested 15 analogues. Three activated and stabilized the enzyme, including the newly identified S‐2‐amino‐adenosyl‐l‐methionine. These
Dalibor Nakládal, Žaneta Zajacová, Rick Oerlemans, Jana Havlikova, Gabriel Zorkócy, Lukáš Kerti, Katarína Sujová, Adrian Lengyel, Zoë van der Gun, Christina Yoseif, Adrianus Cornelis van der Graaf, Guido Krenning, Ján Kyselovič, Vladimír Frecer, Matthew R. Groves, Zdenko Levarski, André Heeres, Rob H. Henning, Leo E. Deelman   +18 more
wiley   +1 more source

Journal of Cheminformatics - Volume 5

, 2013
Collection of all CC-BY-licensed Volume 4 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source

Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust

, 2020
Environmental Cheminformatics: Case Study of Thirdhand Smoke in House Dust Keynote: https://rfmf-mpf-2020.sciencesconf.org/ Emma L. SCHYMANSKI1; Sonia TORRES2; Noelia RAMIREZ2 1 Luxembourg Centre for Systems Biomedicine (LCSB), University of ...
SCHYMANSKI, Emma, Torres, Sonia, Schymanski, Emma L (8335266), Ramirez, Noelia, Torres, Sonia (6669602), Ramirez, Noeia, Ramirez, Noeia (8335269), Schymanski, Emma L   +7 more
core   +1 more source

Evaluating Large‐Language Models in Bioinformatics Applications

Advanced Computing, Volume 1, Issue 1, December 2026.
This work systematically evaluates advanced large language models across six representative bioinformatics tasks, from drug–drug interaction prediction and molecular optimization to single‐cell annotation and computational biology problem solving. The benchmark quantifies both their promise and limitations, offering practical guidance for prompt design,
Hengchuang Yin, Ziwen Cui, Dongxu Li, Yue Yang, Ying Chang, Xiaobo Zhu, Jun Zhang, Pengwei Hu, Xi Zhou, Lun Hu   +9 more
wiley   +1 more source

Journal of Cheminformatics - Volume 2

, 2013
Collection of all CC-BY-licensed Volume 2 papers from the Journal of Cheminformatics.
Egon Willighagen (96390)
core   +1 more source