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Solubility prediction
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Part 1 of ebook "Applied predictive modeling" provides readers with contents including: Chapter 1 - Introduction; Chapter 2 - A short tour of the predictive modeling process; Chapter 3 - Data pre-processing; Chapter 4 - Overfitting and model tuning; Chapter 5 - Measuring performance in regression models; Chapter 6 - Linear regression and its cousins; Chapter 7 - Nonlinear regression models; Chapter 8 - Regression trees and rule-based models; Chapter 9 - A Summary of solubility models; Chapter 10 - Case study compressive strength of concrete mixtures;...
251p
daonhiennhien
03-07-2024
2
1
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In this study, we explore the potential of graph neural networks (GNNs), in combination with transfer learning, for the prediction of molecular solubility, a crucial property in drug discovery and materials science. Our approach begins with the development of a GNN-based model to predict the dipole moment of molecules.
8p
viwalton
02-07-2024
3
1
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Part 2 book "Chemical engineering in the pharmaceutical industry" includes content: Drug solubility and reaction thermodynamics, thermodynamics and relative solubility prediction of polymorphic systems, toward a rational solvent selection for conformational polymorph screening, quality by design for analytical methods, multivariate analysis for pharmaceutical development
422p
muasambanhan08
01-03-2024
2
0
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Severe graft versus host disease (GVHD) is the main reason for non-relapse mortality following allogeneic hematopoietic cell transplantation (HCT). We investigated the serum protein profles of patients who had undergone HCT to identify predictive biomarkers of severe acute GVHD (aGVHD).
12p
vialfrednobel
23-12-2023
5
3
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Helium plays an important role in determining nuclear fuel performance both in-pile (especially for MOX fuels and those at high burnup) and in storage conditions. Predictive models of helium behaviour are therefore a fundamental element in fuel performance codes.
5p
vironald
15-12-2022
10
3
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To evaluate the effect of regorafenib on soluble MHC class I polypeptide-related sequence A (MICA) (sMICA) level in vitro. In addition, we clinically examined whether its plasma levels were associated with regorafenib activity in terms of progression-free survival (PFS) in patients with CRC.
10p
vikolindagrabar
27-07-2022
3
1
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Breast cancer (BCa) is the leading cause of cancer deaths among women. Reliable biomarkers for early diagnosis and metastasis prediction are essential to improve the prognosis of BCa. This study aimed to evaluate serum periostin (POSTN) as a novel biomarker complementing CA153 (carbohydrate antigen 153) and CEA (carcinoembryonic antigen) for BCa diagnosis and metastasis prediction.
10p
vikolindagrabar
27-07-2022
4
2
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The MIC value of compound 30 against Enterococcus faecalis, Listeria monocytogenes, and Bacillus cereus was 8 µg/mL. A computational study for prediction of ADME and drug-like properties (solubility, drug-likeness, and drug score) as well as potential toxicity profiles of compounds 2–40 was performed using the Molinspiration online property calculation toolkit and Osiris Property Explorer. As most of our compounds meet Lipinski’s rule of five, they promise good solubility and permeability.
25p
langthannam
29-12-2021
10
1
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Polyethylene glycol (PEG) is a polymer that is widely used as a carrier for drug delivery systems (DDS). A library of N-PEGylated quinoline derivatives of PEG molecular weight 200 was prepared rapidly after the activation of PEGs using maleic anhydride. Quinoline with a polymer backbone is essential as new material. PEG is a water-soluble nonionic polymer approved by food and drug organizations for medicine applications. Because of its nontoxic grapheme, it is widely utilized in numerous biochemical, cosmetic, pharmaceutical, and industrialized applications.
20p
tudichquannguyet
29-11-2021
12
1
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Lecture General Chemistry 1 - Chapter 4: Reactions in Aqueous Solution. After studying this section will help you understand: identify compounds as acids or bases, and as strong, weak, or nonelectrolytes; recognize reactions by type and be able to predict the products of simple acid–base, precipitation, and redox reactions,...
24p
diepchilang
26-08-2021
11
1
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18F-FDG PET/CT (PET) is useful in assessing inflammatory activity in sarcoidosis. However, no appropriate indications are available. The aim of this study was to develop a prediction rule that can be used to identify symptomatic sarcoidosis patients who have a high probability of PET-positivity.
8p
vianthony2711
16-04-2021
14
1
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A simple method using Fourier Transform Near-Infrared (FT-NIR) was investigated to determine quality of sugarcane/sugarcane juice in terms of ◦ brix value (total soluble solids), sucrose content (polarization %) and purity. Correlation equations for the chemometric models to predict the quality parameters of sugarcane juice were developed using partial least square (PLS) regression and were evaluated by cross validation and external test set validation to test their reliability for the calculation of ◦ brix (TSS), sucrose content and purity.
8p
caygaocaolon8
07-11-2020
14
1
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Amino acid sequences and features extracted from such sequences have been used to predict many protein properties, such as subcellular localization or solubility, using classifier algorithms. Although software tools are available for both feature extraction and classifier construction, their application is not straightforward, requiring users to install various packages and to convert data into different formats.
10p
vikentucky2711
26-11-2020
8
0
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Over the last 20 years in biotechnology, the production of recombinant proteins has been a crucial bioprocess in both biopharmaceutical and research arena in terms of human health, scientific impact and economic volume. Although logical strategies of genetic engineering have been established, protein overexpression is still an art.
16p
vikentucky2711
26-11-2020
7
1
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Membrane proteins are underrepresented in structural databases, which has led to a lack of computational tools and the corresponding inappropriate use of tools designed for soluble proteins. For membrane proteins, lipid accessibility is an essential property.
9p
vioklahoma2711
19-11-2020
8
1
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The aim of the study was to explore the serum levels of eight angiogenesis biomarkers in patients with benign, borderline or malignant epithelial ovarian neoplasms and to compare them to those of healthy controls. In addition, we aimed to study how those biomarkers predict the clinical course and survival of patients with epithelial ovarian cancer.
11p
vilisa271
22-09-2020
10
0
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Formation of reducing sugars during low temperature storage of red beet is detrimental for processing, consumption as vegetable and easily deteriorated when exposed to high temperatures. Most of the analytical methods are time consuming, cost effective and laborious. So, assessing internal red beet quality through statistical methods is alternative as mathematical modeling does not take error in to consideration. These equations contain few parameters and the storability of the product could be predicted before keeping it for storage based on the dependent parameters.
11p
nguaconbaynhay6
24-06-2020
17
1
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Protein solubility characteristics are important determinants of success for recombinant proteins in relation to expression, purification, storage and administration. Escherichia coli offers a cost-efficient expression system.
10p
vihamax2711
21-04-2020
12
1
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Many anesthetics modulate 3-transmembrane (such as NMDA) and 4-transmembrane (such as GABAA) receptors. Clinical and experimental anesthetics exhibiting receptor family specificity often have low water solubility.
13p
vienzym2711
03-04-2020
13
2
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In this paper, a model is presented for predicting the transport of an environmental pollutant from the source to and through the soil. The model can predict the deposition of an environmental pollutant on the soil surface due to the pollutant being loaded on dust particles, which are later deposited on the soil surface.
11p
kethamoi1
20-11-2019
17
1
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