Dataset Information

Computational drug discovery on human immunodeficiency virus with a customized long short-term memory variational autoencoder deep-learning architecture.

ABSTRACT: Despite attempts to control the spread of human immunodeficiency virus (HIV) through the use of anti-HIV medications, the absence of an effective vaccine continues to present a significant obstacle. In addition, the development of drug resistance by HIV underscores the necessity for computational drug discovery methods to identify novel therapies. This investigation specifically focused on employing a long short-term memory (LSTM) variational autoencoder deep-learning architecture for computational drug discovery in relation to HIV. Our data set comprised simplified molecular input line entry system (SMILES)-encoded compounds, which were used to train the LSTM autoencoder. Remarkably, our model achieved a training accuracy of 91%, with a data set containing 1377 compounds. Leveraging the generative model derived from the training phase, we generated potential new drugs for combating HIV and assessed their interaction with the virus using a previously developed artificial intelligence model. Lastly, we verified the drug likeliness of our computationally generated compounds in accordance with Lipinski's rule of five. Overall, our study presents a promising approach to computational drug discovery in the ongoing battle against HIV.

SUBMITTER: Kutsal M

PROVIDER: S-EPMC10864928 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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Computational drug discovery on human immunodeficiency virus with a customized long short-term memory variational autoencoder deep-learning architecture.

Kutsal Mucahit M Ucar Ferhat F Kati Nida N

CPT: pharmacometrics & systems pharmacology 20231205 2

Despite attempts to control the spread of human immunodeficiency virus (HIV) through the use of anti-HIV medications, the absence of an effective vaccine continues to present a significant obstacle. In addition, the development of drug resistance by HIV underscores the necessity for computational drug discovery methods to identify novel therapies. This investigation specifically focused on employing a long short-term memory (LSTM) variational autoencoder deep-learning architecture for computatio ...[more]

PMID: 38010989

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Project description:BackgroundMultiple studies have shown the utility of transcriptome-wide RNA-seq profiles as features for machine learning-based prediction of response to chemotherapy in cancer. While tumor transcriptome profiles are publicly available for thousands of tumors for many cancer types, a relatively modest number of tumor profiles are clinically annotated for response to chemotherapy. The paucity of labeled examples and the high dimension of the feature data limit performance for predicting therapeutic response using fully-supervised classification methods. Recently, multiple studies have established the utility of a deep neural network approach, the variational autoencoder (VAE), for generating meaningful latent features from original data. Here, we report the first study of a semi-supervised approach using VAE-encoded tumor transcriptome features and regularized gradient boosted decision trees (XGBoost) to predict chemotherapy drug response for five cancer types: colon, pancreatic, bladder, breast, and sarcoma.ResultsWe found: (1) VAE-encoding of the tumor transcriptome preserves the cancer type identity of the tumor, suggesting preservation of biologically relevant information; and (2) as a feature-set for supervised classification to predict response-to-chemotherapy, the unsupervised VAE encoding of the tumor's gene expression profile leads to better area under the receiver operating characteristic curve and area under the precision-recall curve classification performance than the original gene expression profile or the PCA principal components or the ICA components of the gene expression profile, in four out of five cancer types that we tested.ConclusionsGiven high-dimensional "omics" data, the VAE is a powerful tool for obtaining a nonlinear low-dimensional embedding; it yields features that retain biological patterns that distinguish between different types of cancer and that enable more accurate tumor transcriptome-based prediction of response to chemotherapy than would be possible using the original data or their principal components.

Dataset Information

Computational drug discovery on human immunodeficiency virus with a customized long short-term memory variational autoencoder deep-learning architecture.

Publications

Computational drug discovery on human immunodeficiency virus with a customized long short-term memory variational autoencoder deep-learning architecture.

Similar Datasets

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