BACKGROUND: Making clear what kinds of metabolic pathways a drug compound involves in can help researchers understand how the drug is absorbed, distributed, metabolized, and excreted. The characteristics of a compound such as structure, composition a...
The task of predicting drug-target affinity (DTA) plays an increasingly important role in the early stage of in silico drug discovery and development. Currently, a variety of machine learning-based methods have been presented for DTA prediction and a...
International journal of molecular sciences
Sep 22, 2022
The prediction of the strengths of drug-target interactions, also called drug-target binding affinities (DTA), plays a fundamental role in facilitating drug discovery, where the goal is to find prospective drug candidates. With the increase in the nu...
BACKGROUND: The main focus of in silico drug repurposing, which is a promising area for using artificial intelligence in drug discovery, is the prediction of drug-disease relationships. Although many computational models have been proposed recently, ...
International journal of molecular sciences
Sep 8, 2022
In this study, we provide a systems biology method to investigate the carcinogenic mechanism of oral squamous cell carcinoma (OSCC) in order to identify some important biomarkers as drug targets. Further, a systematic drug discovery method with a dee...
BACKGROUND: Accurately predicting drug-target binding affinity (DTA) in silico plays an important role in drug discovery. Most of the computational methods developed for predicting DTA use machine learning models, especially deep neural networks, and...
Liver microsomal stability is an important property considered for the screening of drug candidates in the early stage of drug development. Determination of hepatic metabolic stability can be performed by an in vitro assay, but it requires quite a fe...
Journal of integrative bioinformatics
Aug 26, 2022
Machine learning (ML) is increasingly being used to guide drug discovery processes. When applying ML approaches to chemical datasets, molecular descriptors and fingerprints are typically used to represent compounds as numerical vectors. However, in r...
Journal of chemical information and modeling
Aug 12, 2022
Automatic design of molecules with specific chemical and biochemical properties is an important process in material informatics and computational drug discovery. In this study, we designed a novel coarse-grained tree representation of molecules (Reve...
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