AIMC Topic: Molecular Weight
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Advancing the large-scale CCS database for metabolomics and lipidomics at the machine-learning era.
Current opinion in chemical biology
Nov 12, 2017
Metabolomics and lipidomics aim to comprehensively measure the dynamic changes of all metabolites and lipids that are present in biological systems. The use of ion mobility-mass spectrometry (IM-MS) for metabolomics and lipidomics has facilitated the...
Predicting the Presence of Uncommon Elements in Unknown Biomolecules from Isotope Patterns.
Analytical chemistry
Jul 22, 2016
The determination of the molecular formula is one of the earliest and most important steps when investigating the chemical nature of an unknown compound. Common approaches use the isotopic pattern of a compound measured using mass spectrometry. Compu...
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates.
Journal of chemical information and modeling
Jul 21, 2016
Here we address the problem of the assignment of atom types and bond orders in low molecular weight compounds. For this purpose, we have developed a prediction model based on nonlinear Support Vector Machines (SVM), implemented in a KNOwledge-Driven ...
Development of a Support Vector Machine-Based System to Predict Whether a Compound Is a Substrate of a Given Drug Transporter Using Its Chemical Structure.
Journal of pharmaceutical sciences
Jun 1, 2016
The aim of this study was to develop an in silico prediction system to assess which of 7 categories of drug transporters (organic anion transporting polypeptide [OATP] 1B1/1B3, multidrug resistance-associated protein [MRP] 2/3/4, organic anion transp...
Effect of sprint training on resting serum irisin concentration - Sprint training once daily vs. twice every other day.
Metabolism: clinical and experimental
Dec 19, 2015
OBJECTIVE: Exercise twice every other day has been shown to lead to increasing peroxisome proliferator receptor γ coactivator-1α (PGC-1α) expression (up-stream factor of irisin) via lowered muscle glycogen level during second of exercise compared wit...
EffectorP: predicting fungal effector proteins from secretomes using machine learning.
The New phytologist
Dec 17, 2015
Eukaryotic filamentous plant pathogens secrete effector proteins that modulate the host cell to facilitate infection. Computational effector candidate identification and subsequent functional characterization delivers valuable insights into plant-pat...
Purification and biochemical properties of SDS-stable low molecular weight alkaline serine protease from Citrullus colocynthis.
Natural product research
Sep 1, 2015
A low molecular weight serine protease from seeds of Citrullus colocynthis was purified to electrophoretic homogeneity with high level of catalytic efficiency (22,945 M(-1) S(-1)). The enzyme was a monomer with molecular mass of 25 kDa estimated by S...
Antioxidant bioactivity of sunflower protein hydrolysates in Caco-2 cells and in silico structural properties.
Food chemistry
Sep 30, 2025
Sunflower protein hydrolysate (SPH), with 95 % reduced phenolic content, was studied for its protective effects against oxidative stress in intestinal cells (Caco-2). Produced via alcalase hydrolysis, SPH's molecular weight, amino acid composition, a...
Estimation of the average molecular weight of microbial polyesters from FTIR spectra using artificial intelligence.
Analytical sciences : the international journal of the Japan Society for Analytical Chemistry
Jul 1, 2025
In this paper, we present a method for calculating the average molecular weight of microbial polyesters using Fourier transform infrared spectroscopy (FTIR) data as input. FTIR spectra provide the necessary quantitative information, as the impact of ...
S2Snet: deep learning for low molecular weight RNA identification with nanopore.
Briefings in bioinformatics
May 13, 2022
Ribonucleic acid (RNA) is a pivotal nucleic acid that plays a crucial role in regulating many biological activities. Recently, one study utilized a machine learning algorithm to automatically classify RNA structural events generated by a Mycobacteriu...
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