Dataset Information

Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks.

ABSTRACT: Predicting both accurate and reliable solubility values has long been a crucial but challenging task. In this work, surrogated model-based methods were developed to accurately predict the solubility of two molecules (solute and solvent) through machine learning and deep learning. The current study employed two methods: (1) converting molecules into molecular fingerprints and adding optimal physicochemical properties as descriptors and (2) using graph convolutional network (GCN) models to convert molecules into a graph representation and deal with prediction tasks. Then, two prediction tasks were conducted with each method: (1) the solubility value (regression) and (2) the solubility class (classification). The fingerprint-based method clearly demonstrates that high performance is possible by adding simple but significant physicochemical descriptors to molecular fingerprints, while the GCN method shows that it is possible to predict various properties of chemical compounds with relatively simplified features from the graph representation. The developed methodologies provide a comprehensive understanding of constructing a proper model for predicting solubility and can be employed to find suitable solutes and solvents.

SUBMITTER: Lee S

PROVIDER: S-EPMC9016862 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks.

Lee Sumin S Lee Myeonghun M Gyak Ki-Won KW Kim Sung Dug SD Kim Mi-Jeong MJ Min Kyoungmin K

ACS omega 20220404 14

Predicting both accurate and reliable solubility values has long been a crucial but challenging task. In this work, surrogated model-based methods were developed to accurately predict the solubility of two molecules (solute and solvent) through machine learning and deep learning. The current study employed two methods: (1) converting molecules into molecular fingerprints and adding optimal physicochemical properties as descriptors and (2) using graph convolutional network (GCN) models to convert ...[more]

PMID: 35449985

Similar Datasets

Project description:Cancer has been a leading cause of death in the United States with significant health care costs. Accurate prediction of cancers at an early stage and understanding the genomic mechanisms that drive cancer development are vital to the improvement of treatment outcomes and survival rates, thus resulting in significant social and economic impacts. Attempts have been made to classify cancer types with machine learning techniques during the past two decades and deep learning approaches more recently. In this paper, we established four models with graph convolutional neural network (GCNN) that use unstructured gene expressions as inputs to classify different tumor and non-tumor samples into their designated 33 cancer types or as normal. Four GCNN models based on a co-expression graph, co-expression+singleton graph, protein-protein interaction (PPI) graph, and PPI+singleton graph have been designed and implemented. They were trained and tested on combined 10,340 cancer samples and 731 normal tissue samples from The Cancer Genome Atlas (TCGA) dataset. The established GCNN models achieved excellent prediction accuracies (89.9-94.7%) among 34 classes (33 cancer types and a normal group). In silico gene-perturbation experiments were performed on four models based on co-expression graph, co-expression+singleton, PPI graph, and PPI+singleton graphs. The co-expression GCNN model was further interpreted to identify a total of 428 markers genes that drive the classification of 33 cancer types and normal. The concordance of differential expressions of these markers between the represented cancer type and others are confirmed. Successful classification of cancer types and a normal group regardless of normal tissues' origin suggested that the identified markers are cancer-specific rather than tissue-specific. Novel GCNN models have been established to predict cancer types or normal tissue based on gene expression profiles. We demonstrated the results from the TCGA dataset that these models can produce accurate classification (above 94%), using cancer-specific markers genes. The models and the source codes are publicly available and can be readily adapted to the diagnosis of cancer and other diseases by the data-driven modeling research community.

Project description:Motivation:In addition to substitution frequency data from protein sequence alignments, many state-of-the-art methods for contact prediction rely on additional sources of information, or features, of protein sequences in order to predict residue-residue contacts, such as solvent accessibility, predicted secondary structure, and scores from other contact prediction methods. It is unclear how much of this information is needed to achieve state-of-the-art results. Here, we show that using deep neural network models, simple alignment statistics contain sufficient information to achieve state-of-the-art precision. Our prediction method, DeepCov, uses fully convolutional neural networks operating on amino-acid pair frequency or covariance data derived directly from sequence alignments, without using global statistical methods such as sparse inverse covariance or pseudolikelihood estimation. Results:Comparisons against CCMpred and MetaPSICOV2 show that using pairwise covariance data calculated from raw alignments as input allows us to match or exceed the performance of both of these methods. Almost all of the achieved precision is obtained when considering relatively local windows (around 15 residues) around any member of a given residue pairing; larger window sizes have comparable performance. Assessment on a set of shallow sequence alignments (fewer than 160 effective sequences) indicates that the new method is substantially more precise than CCMpred and MetaPSICOV2 in this regime, suggesting that improved precision is attainable on smaller sequence families. Overall, the performance of DeepCov is competitive with the state of the art, and our results demonstrate that global models, which employ features from all parts of the input alignment when predicting individual contacts, are not strictly needed in order to attain precise contact predictions. Availability and implementation:DeepCov is freely available at https://github.com/psipred/DeepCov. Supplementary information:Supplementary data are available at Bioinformatics online.

Project description:Epilepsy is a chronic brain disease that causes persistent and severe damage to the physical and mental health of patients. Daily effective prediction of epileptic seizures is crucial for epilepsy patients especially those with refractory epilepsy. At present, a large number of deep learning algorithms such as Convolutional Neural Networks and Recurrent Neural Networks have been used to predict epileptic seizures and have obtained better performance than traditional machine learning methods. However, these methods usually transform the Electroencephalogram (EEG) signal into a Euclidean grid structure. The conversion suffers from loss of adjacent spatial information, which results in deep learning models requiring more storage and computational consumption in the process of information fusion after information extraction. This study proposes a general Graph Convolutional Networks (GCN) model architecture for predicting seizures to solve the problem of oversized seizure prediction models based on exploring the graph structure of EEG signals. As a graph classification task, the network architecture includes graph convolution layers that extract node features with one-hop neighbors, pooling layers that summarize abstract node features; and fully connected layers that implement classification, resulting in superior prediction performance and smaller network size. The experiment shows that the model has an average sensitivity of 96.51%, an average AUC of 0.92, and a model size of 15.5 k on 18 patients in the CHB-MIT scalp EEG dataset. Compared with traditional deep learning methods, which require a large number of parameters and computational effort and are demanding in terms of storage space and energy consumption, this method is more suitable for implementation on compact, low-power wearable devices as a standard process for building a generic low-consumption graph network model on similar biomedical signals. Furthermore, the edge features of graphs can be used to make a preliminary determination of locations and types of discharge, making it more clinically interpretable.

Project description:Predictive modeling of toxicity is a crucial step in the drug discovery pipeline. It can help filter out molecules with a high probability of failing in the early stages of de novo drug design. Thus, several machine learning (ML) models have been developed to predict the toxicity of molecules by combining classical ML techniques or deep neural networks with well-known molecular representations such as fingerprints or 2D graphs. But the more natural, accurate representation of molecules is expected to be defined in physical 3D space like in ab initio methods. Recent studies successfully used equivariant graph neural networks (EGNNs) for representation learning based on 3D structures to predict quantum-mechanical properties of molecules. Inspired by this, we investigated the performance of EGNNs to construct reliable ML models for toxicity prediction. We used the equivariant transformer (ET) model in TorchMD-NET for this. Eleven toxicity data sets taken from MoleculeNet, TDCommons, and ToxBenchmark have been considered to evaluate the capability of ET for toxicity prediction. Our results show that ET adequately learns 3D representations of molecules that can successfully correlate with toxicity activity, achieving good accuracies on most data sets comparable to state-of-the-art models. We also test a physicochemical property, namely, the total energy of a molecule, to inform the toxicity prediction with a physical prior. However, our work suggests that these two properties can not be related. We also provide an attention weight analysis for helping to understand the toxicity prediction in 3D space and thus increase the explainability of the ML model. In summary, our findings offer promising insights considering 3D geometry information via EGNNs and provide a straightforward way to integrate molecular conformers into ML-based pipelines for predicting and investigating toxicity prediction in physical space. We expect that in the future, especially for larger, more diverse data sets, EGNNs will be an essential tool in this domain.

Dataset Information

Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks.

Publications

Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets