Results 61 to 70 of about 1,616,230 (293)

Simple solvation potential for coarse-grained models of proteins [PDF]

, 2006
We formulate a simple solvation potential based on a coarsed-grain representation of amino acids with two spheres modeling the $C_\alpha$ atom and an effective side-chain centroid.
Bhattacharyay, A., Seno, F., Trovato, A.
core   +1 more source

Clinical Insights Into Hypercalcemia of Malignancy in Childhood

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Hypercalcemia of malignancy (HCM) is a rare but life‐threatening metabolic emergency in children that occurs in less than 1% of pediatric cancer cases, with a reported incidence ranging from 0.4% to 1.0% across different studies. While it is observed in 10%–20% of adult malignancies, pediatric HCM remains relatively uncommon.
Hüseyin Anıl Korkmaz
wiley   +1 more source

Electrostatic-field and surface-shape similarity for virtual screening and pose prediction. [PDF]

, 2019
We introduce a new method for rapid computation of 3D molecular similarity that combines electrostatic field comparison with comparison of molecular surface-shape and directional hydrogen-bonding preferences (called "eSim").
Cleves, Ann E, Jain, Ajay N, Johnson, Stephen R   +2 more
core  

Towards Non-Targeted Screening of Lipid Biomarkers for Improved Equine Anti-Doping

Molecules, 2022
The current approach to equine anti-doping is focused on the targeted detection of prohibited substances. However, as new substances are rapidly being developed, the need for complimentary methods for monitoring is crucial to ensure the integrity of the racing industry is upheld. Lipidomics is a growing field involved in the characterisation of lipids,
Kathy Tou, Adam Cawley, Christopher Bowen, David P. Bishop, Shanlin Fu   +4 more
openaire   +3 more sources

Personalized Selumetinib Dosing in Pediatric Neurofibromatosis Type 1: Insights From a Pilot Therapeutic Drug Monitoring Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Objective To evaluate selumetinib exposure using therapeutic drug monitoring (TDM) in pediatric patients with neurofibromatosis type 1 (NF1) and plexiform neurofibromas (PN), assess interpatient pharmacokinetic variability, and explore the relationship between drug exposure, clinical response, and adverse effects.
Janka Kovács, Zoltán Köllő, Balázs Gellért Karvaly, Mahmoud Obeidat, Rita Nagy, Péter Hegyi, Brigitta Teutsch, Eszter Tuboly, Miklós Garami   +8 more
wiley   +1 more source

From Analysis to Assessment: Machine Learning for Non-Target Screening of Pollutants Using Chromatography Coupled with (Ion Mobility) Mass Spectrometry

Toxics
The growing diversity of anthropogenic chemicals in the environment far exceeds the scope of routine analytical monitoring. Non-target screening (NTS) using high-resolution mass spectrometry (HRMS) has thus emerged to discover unknown organic ...
Dongshan Lin, Zhenyue Wang, Jiaqi Liao, Nan Li, Xiaolei Li   +4 more
doaj   +1 more source

Learning stable and predictive structures in kinetic systems: Benefits of a causal approach [PDF]

, 2019
Learning kinetic systems from data is one of the core challenges in many fields. Identifying stable models is essential for the generalization capabilities of data-driven inference. We introduce a computationally efficient framework, called CausalKinetiX,
Bauer, Stefan, Peters, Jonas, Pfister, Niklas   +2 more
core   +2 more sources

RNomics: a computational search for box C/D snoRNA genes in the D. melanogaster genome. [PDF]

, 2004
Motivation: In eukaryotes, the family of non-coding RNA genes includes a number of genes encoding small nucleolar RNAs (mainly C/D and H/ACA snoRNAs), which act as guides in the maturation or post-transcriptional modifications of target RNA molecules ...
ACCARDO MC, CALOGERO RA, DIGILIO FA, FURIA, MARIA, GIORDANO, ENNIO, IAZZETTI, GIOVANNI, RICCARDO S   +6 more
core  

“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies [PDF]

Journal of Cheminformatics, 2018
Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form ...
McEachran, Andrew D., Mansouri, Kamel, Grulke, Chris, Schymanski, Emma, Ruttkies, Christoph, Williams, Antony J.   +5 more
openaire   +4 more sources

Sirolimus for Extracranial Arteriovenous Malformations: A Scoping Review of the Evidence in Syndromic and Non‐Syndromic Cases

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Arteriovenous malformations (AVMs) are rare, high‐flow, vascular anomalies that can occur either sporadically or as part of a genetic syndrome. AVMs can progress with serious morbidity and even mortality if left unchecked. Sirolimus is an mTOR inhibitor that is effective in low‐flow vascular malformations; however, its role in AVMs is unclear.
Will Swansson, Ingrid Winship, Gary Hammerschlag, Laura Scardamaglia   +3 more
wiley   +1 more source