Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Prediction of the performance of pre-packed purification columns through machine learning.

ABSTRACT: Pre-packed columns have been increasingly used in process development and biomanufacturing thanks to their ease of use and consistency. Traditionally, packing quality is predicted through rate models, which require extensive calibration efforts through independent experiments to determine relevant mass transfer and kinetic rate constants. Here we propose machine learning as a complementary predictive tool for column performance. A machine learning algorithm, extreme gradient boosting, was applied to a large data set of packing quality (plate height and asymmetry) for pre-packed columns as a function of quantitative parameters (column length, column diameter, and particle size) and qualitative attributes (backbone and functional mode). The machine learning model offered excellent predictive capabilities for the plate height and the asymmetry (90 and 93%, respectively), with packing quality strongly influenced by backbone (∼70% relative importance) and functional mode (∼15% relative importance), well above all other quantitative column parameters. The results highlight the ability of machine learning to provide reliable predictions of column performance from simple, generic parameters, including strategic qualitative parameters such as backbone and functionality, usually excluded from quantitative considerations. Our results will guide further efforts in column optimization, for example, by focusing on improvements of backbone and functional mode to obtain optimized packings.

SUBMITTER: Jiang Q

PROVIDER: S-EPMC9310636 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Prediction of Breast Cancer Estrogen Receptor Status using Machine Learning

Project description:Gene expression profiles were generated from 199 primary breast cancer patients. Samples 1-176 were used in another study, GEO Series GSE22820, and form the training data set in this study. Sample numbers 200-222 form a validation set. This data is used to model a machine learning classifier for Estrogen Receptor Status. RNA was isolated from 199 primary breast cancer patients. A machine learning classifier was built to predict ER status using only three gene features.

2013-01-01 | E-GEOD-29210 | biostudies-arrayexpress

Transcriptome prediction performance across machine learning models and diverse ancestries.

Project description:Transcriptome prediction methods such as PrediXcan and FUSION have become popular in complex trait mapping. Most transcriptome prediction models have been trained in European populations using methods that make parametric linear assumptions like the elastic net (EN). To potentially further optimize imputation performance of gene expression across global populations, we built transcriptome prediction models using both linear and non-linear machine learning (ML) algorithms and evaluated their performance in comparison to EN. We trained models using genotype and blood monocyte transcriptome data from the Multi-Ethnic Study of Atherosclerosis (MESA) comprising individuals of African, Hispanic, and European ancestries and tested them using genotype and whole-blood transcriptome data from the Modeling the Epidemiology Transition Study (METS) comprising individuals of African ancestries. We show that the prediction performance is highest when the training and the testing population share similar ancestries regardless of the prediction algorithm used. While EN generally outperformed random forest (RF), support vector regression (SVR), and K nearest neighbor (KNN), we found that RF outperformed EN for some genes, particularly between disparate ancestries, suggesting potential robustness and reduced variability of RF imputation performance across global populations. When applied to a high-density lipoprotein (HDL) phenotype, we show including RF prediction models in PrediXcan revealed potential gene associations missed by EN models. Therefore, by integrating other ML modeling into PrediXcan and diversifying our training populations to include more global ancestries, we may uncover new genes associated with complex traits.

| S-EPMC8087249 | biostudies-literature

Pre-existing and machine learning-based models for cardiovascular risk prediction.

Project description:Predicting the risk of cardiovascular disease is the key to primary prevention. Machine learning has attracted attention in analyzing increasingly large, complex healthcare data. We assessed discrimination and calibration of pre-existing cardiovascular risk prediction models and developed machine learning-based prediction algorithms. This study included 222,998 Korean adults aged 40-79 years, naïve to lipid-lowering therapy, had no history of cardiovascular disease. Pre-existing models showed moderate to good discrimination in predicting future cardiovascular events (C-statistics 0.70-0.80). Pooled cohort equation (PCE) specifically showed C-statistics of 0.738. Among other machine learning models such as logistic regression, treebag, random forest, and adaboost, the neural network model showed the greatest C-statistic (0.751), which was significantly higher than that for PCE. It also showed improved agreement between the predicted risk and observed outcomes (Hosmer-Lemeshow χ2 = 86.1, P < 0.001) than PCE for whites did (Hosmer-Lemeshow χ2 = 171.1, P < 0.001). Similar improvements were observed for Framingham risk score, systematic coronary risk evaluation, and QRISK3. This study demonstrated that machine learning-based algorithms could improve performance in cardiovascular risk prediction over contemporary cardiovascular risk models in statin-naïve healthy Korean adults without cardiovascular disease. The model can be easily adopted for risk assessment and clinical decision making.

| S-EPMC8076166 | biostudies-literature

WORMHOLE: Novel Least Diverged Ortholog Prediction through Machine Learning.

Project description:The rapid advancement of technology in genomics and targeted genetic manipulation has made comparative biology an increasingly prominent strategy to model human disease processes. Predicting orthology relationships between species is a vital component of comparative biology. Dozens of strategies for predicting orthologs have been developed using combinations of gene and protein sequence, phylogenetic history, and functional interaction with progressively increasing accuracy. A relatively new class of orthology prediction strategies combines aspects of multiple methods into meta-tools, resulting in improved prediction performance. Here we present WORMHOLE, a novel ortholog prediction meta-tool that applies machine learning to integrate 17 distinct ortholog prediction algorithms to identify novel least diverged orthologs (LDOs) between 6 eukaryotic species-humans, mice, zebrafish, fruit flies, nematodes, and budding yeast. Machine learning allows WORMHOLE to intelligently incorporate predictions from a wide-spectrum of strategies in order to form aggregate predictions of LDOs with high confidence. In this study we demonstrate the performance of WORMHOLE across each combination of query and target species. We show that WORMHOLE is particularly adept at improving LDO prediction performance between distantly related species, expanding the pool of LDOs while maintaining low evolutionary distance and a high level of functional relatedness between genes in LDO pairs. We present extensive validation, including cross-validated prediction of PANTHER LDOs and evaluation of evolutionary divergence and functional similarity, and discuss future applications of machine learning in ortholog prediction. A WORMHOLE web tool has been developed and is available at http://wormhole.jax.org/.

| S-EPMC5094675 | biostudies-literature

Prediction of Breast Cancer Estrogen Receptor Status using Machine Learning

2013-01-01 | GSE29210 | GEO

Prediction of drug permeation through microneedled skin by machine learning.

Project description:Stratum corneum is the outermost layer of the skin preventing external substances from entering human body. Microneedles (MNs) are sharp protrusions of a few hundred microns in length, which can penetrate the stratum corneum to facilitate drug permeation through skin. To determine the amount of drug delivered through skin, in vitro drug permeation testing is commonly used, but the testing is costly and time-consuming. To address this issue, machine learning methods were employed to predict drug permeation through the skin, circumventing the need of conducting skin permeation experiments. By comparing the experimental data and simulated results, it was found extreme gradient boosting (XGBoost) was the best among the four simulation methods. It was also found that drug loading, permeation time, and MN surface area were critical parameters in the models. In conclusion, machine learning is useful to predict drug permeation profiles for MN-facilitated transdermal drug delivery.

| S-EPMC10658566 | biostudies-literature

miRLocator: Machine Learning-Based Prediction of Mature MicroRNAs within Plant Pre-miRNA Sequences.

Project description:MicroRNAs (miRNAs) are a class of short, non-coding RNA that play regulatory roles in a wide variety of biological processes, such as plant growth and abiotic stress responses. Although several computational tools have been developed to identify primary miRNAs and precursor miRNAs (pre-miRNAs), very few provide the functionality of locating mature miRNAs within plant pre-miRNAs. This manuscript introduces a novel algorithm for predicting miRNAs named miRLocator, which is based on machine learning techniques and sequence and structural features extracted from miRNA:miRNA* duplexes. To address the class imbalance problem (few real miRNAs and a large number of pseudo miRNAs), the prediction models in miRLocator were optimized by considering critical (and often ignored) factors that can markedly affect the prediction accuracy of mature miRNAs, including the machine learning algorithm and the ratio between training positive and negative samples. Ten-fold cross-validation on 5854 experimentally validated miRNAs from 19 plant species showed that miRLocator performed better than the state-of-art miRNA predictor miRdup in locating mature miRNAs within plant pre-miRNAs. miRLocator will aid researchers interested in discovering miRNAs from model and non-model plant species.

| S-EPMC4641693 | biostudies-literature

Machine learning-based optimization of pre-symptomatic COVID-19 detection through smartwatch.

Project description:Patients with weak or no symptoms accelerate the spread of COVID-19 through various mutations and require more aggressive and active means of validating the COVID-19 infection. More than 30% of patients are reported as asymptomatic infection after the delta mutation spread in Korea. It means that there is a need for a means to more actively and accurately validate the infection of the epidemic via pre-symptomatic detection, besides confirming the infection via the symptoms. Mishara et al. (Nat Biomed Eng 4, 1208-1220, 2020) reported that physiological data collected from smartwatches could be an indicator to suspect COVID-19 infection. It shows that it is possible to identify an abnormal state suspected of COVID-19 by applying an anomaly detection method for the smartwatch's physiological data and identifying the subject's abnormal state to be observed. This paper proposes to apply the One Class-Support Vector Machine (OC-SVM) for pre-symptomatic COVID-19 detection. We show that OC-SVM can provide better performance than the Mahalanobis distance-based method used by Mishara et al. (Nat Biomed Eng 4, 1208-1220, 2020) in three aspects: earlier (23.5-40% earlier) and more detection (13.2-19.1% relative better) and fewer false positives. As a result, we could conclude that OC-SVM using Resting Heart Rate (RHR) with 350 and 300 moving average size is the most recommended technique for COVID-19 pre-symptomatic detection based on physiological data from the smartwatch.

| S-EPMC9097889 | biostudies-literature

Noninvasive prediction of Blood Lactate through a machine learning-based approach.

Project description:We hypothesized that blood lactate concentration([Lac]blood) is a function of cardiopulmonary variables, exercise intensity and some anthropometric elements during aerobic exercise. This investigation aimed to establish a mathematical model to estimate [Lac]blood noninvasively during constant work rate (CWR) exercise of various intensities. 31 healthy participants were recruited and each underwent 4 cardiopulmonary exercise tests: one incremental and three CWR tests (low: 35% of peak work rate for 15?min, moderate: 60% 10?min and high: 90% 4?min). At the end of each CWR test, venous blood was sampled to determine [Lac]blood. 31 trios of CWR tests were employed to construct the mathematical model, which utilized exponential regression combined with Taylor expansion. Good fitting was achieved when the conditions of low and moderate intensity were put in one model; high-intensity in another. Standard deviation of fitting error in the former condition is 0.52; in the latter is 1.82?mmol/liter. Weighting analysis demonstrated that, besides heart rate, respiratory variables are required in the estimation of [Lac]blood in the model of low/moderate intensity. In conclusion, by measuring noninvasive cardio-respiratory parameters, [Lac]blood during CWR exercise can be determined with good accuracy. This should have application in endurance training and future exercise industry.

| S-EPMC6379358 | biostudies-literature

PASSer2.0: Accurate Prediction of Protein Allosteric Sites Through Automated Machine Learning.

Project description:Allostery is a fundamental process in regulating protein activities. The discovery, design, and development of allosteric drugs demand better identification of allosteric sites. Several computational methods have been developed previously to predict allosteric sites using static pocket features and protein dynamics. Here, we define a baseline model for allosteric site prediction and present a computational model using automated machine learning. Our model, PASSer2.0, advanced the previous results and performed well across multiple indicators with 82.7% of allosteric pockets appearing among the top three positions. The trained machine learning model has been integrated with the Protein Allosteric Sites Server (PASSer) to facilitate allosteric drug discovery.

| S-EPMC9309527 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data