Dataset Information

JPlogP: an improved logP predictor trained using predicted data.

ABSTRACT: The partition coefficient between octanol and water (logP) has been an important descriptor in QSAR predictions for many years and therefore the prediction of logP has been examined countless times. One of the best performing models is to predict the logP using multiple methods and average the result. We have used those averaged predictions to develop a training-set which was able to distil the information present across the disparate logP methods into one single model. Our model was built using extendable atom-types, where each atom is distilled down into a 6 digit number, and each individual atom is assumed to have a small additive effect on the overall logP of the molecule. Beyond the simple coefficient model a consensus model is evaluated, which uses known compounds as a starting point in the calculation and modifies the experimental logP using the same coefficients as in the first model. We then test the performance of our models against two different datasets, one where many different models routinely perform well against, and another designed to more represent pharmaceutical space. The true strength of the model is represented in the pharmaceutical benchmark set, where both models perform better than any previously developed models.

SUBMITTER: Plante J

PROVIDER: S-EPMC6755606 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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JPlogP: an improved logP predictor trained using predicted data.

Plante Jeffrey J Werner Stephane S

Journal of cheminformatics 20181214 1

The partition coefficient between octanol and water (logP) has been an important descriptor in QSAR predictions for many years and therefore the prediction of logP has been examined countless times. One of the best performing models is to predict the logP using multiple methods and average the result. We have used those averaged predictions to develop a training-set which was able to distil the information present across the disparate logP methods into one single model. Our model was built using ...[more]

PMID: 30552535

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Project description:BACKGROUND:The Top Scoring Pair (TSP) classifier, based on the concept of relative ranking reversals in the expressions of pairs of genes, has been proposed as a simple, accurate, and easily interpretable decision rule for classification and class prediction of gene expression profiles. The idea that differences in gene expression ranking are associated with presence or absence of disease is compelling and has strong biological plausibility. Nevertheless, the TSP formulation ignores significant available information which can improve classification accuracy and is vulnerable to selecting genes which do not have differential expression in the two conditions ("pivot" genes). RESULTS:We introduce the AUCTSP classifier as an alternative rank-based estimator of the magnitude of the ranking reversals involved in the original TSP. The proposed estimator is based on the Area Under the Receiver Operating Characteristic (ROC) Curve (AUC) and as such, takes into account the separation of the entire distribution of gene expression levels in gene pairs under the conditions considered, as opposed to comparing gene rankings within individual subjects as in the original TSP formulation. Through extensive simulations and case studies involving classification in ovarian, leukemia, colon, breast and prostate cancers and diffuse large b-cell lymphoma, we show the superiority of the proposed approach in terms of improving classification accuracy, avoiding overfitting and being less prone to selecting non-informative (pivot) genes. CONCLUSIONS:The proposed AUCTSP is a simple yet reliable and robust rank-based classifier for gene expression classification. While the AUCTSP works by the same principle as TSP, its ability to determine the top scoring gene pair based on the relative rankings of two marker genes across all subjects as opposed to each individual subject results in significant performance gains in classification accuracy. In addition, the proposed method tends to avoid selection of non-informative (pivot) genes as members of the top-scoring pair.

Project description:Microbiome data are becoming increasingly available in large health cohorts, yet metabolomics data are still scant. While many studies generate microbiome data, they lack matched metabolomics data or have considerable missing proportions of metabolites. Since metabolomics is key to understanding microbial and general biological activities, the possibility of imputing individual metabolites or inferring metabolomics pathways from microbial taxonomy or metagenomics is intriguing. Importantly, current metabolomics profiling methods such as the HMP Unified Metabolic Analysis Network (HUMAnN) have unknown accuracy and are limited in their ability to predict individual metabolites. To address this gap, we developed a novel metabolite prediction method, and we present its application and evaluation in an oral microbiome study. The new method for predicting metabolites using microbiome data (ENVIM) is based on the elastic net model (ENM). ENVIM introduces an extra step to ENM to consider variable importance (VI) scores, and thus, achieves better prediction power. We investigate the metabolite prediction performance of ENVIM using metagenomic and metatranscriptomic data in a supragingival biofilm multi-omics dataset of 289 children ages 3-5 who were participants of a community-based study of early childhood oral health (ZOE 2.0) in North Carolina, United States. We further validate ENVIM in two additional publicly available multi-omics datasets generated from studies of gut health. We select gene family sets based on variable importance scores and modify the existing ENM strategy used in the MelonnPan prediction software to accommodate the unique features of microbiome and metabolome data. We evaluate metagenomic and metatranscriptomic predictors and compare the prediction performance of ENVIM to the standard ENM employed in MelonnPan. The newly developed ENVIM method showed superior metabolite predictive accuracy than MelonnPan when trained with metatranscriptomics data only, metagenomics data only, or both. Better metabolite prediction is achieved in the gut microbiome compared with the oral microbiome setting. We report the best-predictable compounds in all these three datasets from two different body sites. For example, the metabolites trehalose, maltose, stachyose, and ribose are all well predicted by the supragingival microbiome.

Dataset Information

JPlogP: an improved logP predictor trained using predicted data.

Publications

JPlogP: an improved logP predictor trained using predicted data.

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