Results 61 to 70 of about 21,290 (203)

Opening closed inward rectifier potassium channel doors

British Journal of Pharmacology, Volume 183, Issue 10, Page 2197-2218, May 2026.
Inwardly rectifying potassium (KIR) channels are essential regulators of membrane potential in excitable and non‐excitable tissues. Although KIR channels exhibit a biophysical preference for potassium influx due to voltage‐dependent block of outward current by polyamines and Mg2+, under physiological conditions, they predominantly mediate K+ efflux ...
Anna Stary‐Weinzinger, Fabian Kaiser, Marcel A. G. van der Heyden, Saïd Bendahhou   +3 more
wiley   +1 more source

AlkaPlorer: A database‐driven explorer for natural alkaloids and derivatives

Journal of Integrative Plant Biology, Volume 68, Issue 5, Page 1384-1398, May 2026.
The alkaloid database AlkaPlorer integrates over 130,000 compounds across 12,250 species. By linking chemical structures with biological and evolutionary data, it reveals how these molecules evolve and function. This platform serves as a vital resource for AI‐driven discovery in plant metabolism and modern drug development. ABSTRACT Alkaloids, renowned
Jiahao Li, Tao Zeng, Hongquan Xu, Xu Kang, Minghui Liang, Ruibo Wu   +5 more
wiley   +1 more source

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

, 2013
Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly ...
Bird, Colin, Frey, Jeremy G.
core   +1 more source

Cheminformatics Python Microservice (CPM): unifying access to open cheminformatics toolkits

, 2023
In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various cheminformatics programming toolkits. However, adopting these toolkits presents challenges, including proper installation, setup, deployment, and compatibility management.
Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan   +4 more
openaire   +1 more source

Untargeted Metabolomics Coupled With Machine Learning Unravels Crop‐Specific Versus Generalized Effects of Biostimulants in Cucumber, Pepper, and Tomato

Physiologia Plantarum, Volume 178, Issue 3, May/June 2026.
ABSTRACT In recent years, agricultural practices have shifted toward sustainability, aiming to reduce the use of agrochemicals and rely more on bio‐based solutions. However, the effectiveness of these latter suffers from inconsistency. Understanding how different crops respond to biostimulants, instead of referring to a specific trial or crop, is a ...
Hajar Salehi, Pascual García‐Pérez, Luigi Lucini   +2 more
wiley   +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

Structure‐ and Ligand‐Based Discovery of Novel 3‐Chymotrypsin‐Like Protease Nonpeptidomimetic Hits

ChemMedChem, Volume 21, Issue 7, 14 April 2026.
A multistep virtual screening cascade, integrating shape‐based, ensemble docking, and quantitative structure–activity relationship (QSAR) models, was employed to screen 1.5 million compounds. This funnel identified a novel 3‐chymotrypsin‐like protease (3CLpro) inhibitor, LabMol‐499, which was experimentally validated using a Förster Resonance Energy ...
Sabrina Silva‐Mendonça, Donald Seanego, Christopher Jurisch, Melina Mottin, Flávia Nader Motta, Beatriz S. A. Rodrigues, Gilberto S. M. Junior, Alexandra Maria dos Santos Carvalho, Fábio Muniz de Oliveira, Sunniva Sigurdardóttir, Per Sunnerhagen, Izabela Marques Dourado Bastos, Richard Gessner, Kelly Chibale, Carolina Horta Andrade   +14 more
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

Rational, computer-aided design of multi-target ligands : poster presentation from 6th German Conference on Chemoinformatics, GCC 2010, Goslar, Germany. 7-9 November 2010 [PDF]

, 2011
Over the past two decades the “one drug – one target – one disease” concept became the prevalent paradigm in drug discovery. The main idea of this approach is the identification of a single protein target whose inhibition leads to a successful treatment ...
Achenbach, Janosch, Proschak, Ewgenij
core