Results 71 to 80 of about 34,525 (341)

Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors

Advanced Intelligent Systems, 2022
Artificial neural networks are applied to quantify the properties of organic molecules by introducing a new descriptor, a core‐loss spectrum, which is typically observed experimentally using electron or X‐ray spectroscopy.
Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi   +3 more
doaj   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

Supervised Machine Learning-Graph Theory Approach For Analyzing the Electronic Properties of Alkanes

Journal of the Turkish Chemical Society, Section A: Chemistry
The combination of advanced scientific computing and quantum chemistry improves the existing approach in all chemistry and material science fields. Machine learning has revolutionized numerous disciplines within chemistry and material science.
Nurul Aimi Zakaria, Zubainun Mohamed Zabidi, Ahmad Nazib Alias   +2 more
doaj   +1 more source

Relating the ABC and harmonic indices [PDF]

Journal of the Serbian Chemical Society, 2014
The atom-bond connectivity (ABC) index is a much-studied molecular structure descriptor, based on the degrees of the vertices of the molecular graph.
Gutman Ivan, Zhong Lingping, Xu Kexiang
doaj   +1 more source

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

Predicting the synthesizability of a new molecule remains an unsolved challenge that chemists have long tackled with heuristic approaches. Here, we report a new method for predicting synthesizability using a simple, yet accurate thermochemical descriptor.
Hassan, Harb, Rajeev S., Assary, Logan, Ward, Andrew, Lee, Larry A., Curtiss, Ian T., Foster, Sarah N., Elliott   +6 more
core   +1 more source

A novel hybrid ultrafast shape descriptor method for use in virtual screening

, 2008
The authors thank the EPSRC and Unilever plc for funding.Background We have introduced a new Hybrid descriptor composed of the MACCS key descriptor encoding topological information and Ballester and Richards' Ultrafast Shape Recognition (USR) descriptor.
Nigsch, F, John BO Mitchell, Edward O Cannon, Cannon, Edward O, Cannon Edward O, Mitchell John BO, Nigsch Florian, Cannon, EO, Mitchell, John Blayney Owen, Florian Nigsch   +9 more
core   +1 more source

LEL-a Newly Designed Molecular Descriptor

, 2009
Diudea, Mircea V., Ilić, Aleksandar, Onişor, Cristina, Stevanović, Dragan   +3 more
openaire   +4 more sources

Automatic identification of NBOMe illicit psychoactive substances based on combined molecular descriptors [PDF]

, 2021
Adelina Ion, Mirela Praisler, Catalina Mercedes Burlacu, Nicolae Catalin Stanica   +3 more
openalex   +1 more source

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface–Molecular Adsorbate Interactions

, 2020
The challenge of evaluating catalyst surface–molecular adsorbate interactions holds the key for rational design of catalysts. Finding an experimentally measurable and theoretically computable descriptor for evaluating surface–adsorbate interactions is a ...
Yi Luo, Jun Jiang, Ran Liu (303585), Sheng Ye (453834), Sheng Ye, Xijun Wang (413258), Wei Hu, Yi Luo (143206), Wei Hu (6560), Jun Jiang (149215), Yan Liu, Ran Liu, Xijun Wang, Yan Liu (25061), Edward Sharman (626271), Edward Sharman   +15 more
core   +1 more source