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Molecular Docking Simulation

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Identification of immune patterns in idiopathic pulmonary fibrosis patients driven by PLA2G7-positive macrophages using an integrated machine learning survival framework.

Scientific reports
Patients with advanced idiopathic pulmonary fibrosis (IPF), a complex and incurable lung disease with an elusive pathology, are nearly exclusive candidates for lung transplantation. Improved identification of patient subtypes can enhance early diagno...

Development of a machine learning-based target-specific scoring function for structure-based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors.

Journal of computational chemistry
Human dihydroorotate dehydrogenase (hDHODH) is a flavin mononucleotide-dependent enzyme that can limit de novo pyrimidine synthesis, making it a therapeutic target for diseases such as autoimmune disorders and cancer. In this study, using the docking...

Prediction of aptamer affinity using an artificial intelligence approach.

Journal of materials chemistry. B
Aptamers are oligonucleotide sequences that can connect to particular target molecules, similar to monoclonal antibodies. They can be chosen by systematic evolution of ligands by exponential enrichment (SELEX), and are modifiable and can be synthesiz...

Predicting structure-targeted food bioactive compounds for middle-aged and elderly Asians with myocardial infarction: insights from genetic variations and bioinformatics-integrated deep learning analysis.

Food & function
Myocardial infarction (MI) is a significant global health issue. Despite the advances in genome-wide association studies, a complete genetic and molecular understanding of MI is elusive and needs to be fully explored. This study aimed to elucidate th...

Systems Biology and Machine Learning Identify Genetic Overlaps Between Lung Cancer and Gastroesophageal Reflux Disease.

Omics : a journal of integrative biology
One Health and planetary health place emphasis on the common molecular mechanisms that connect several complex human diseases as well as human and planetary ecosystem health. For example, not only lung cancer (LC) and gastroesophageal reflux disease ...

Antivirals for monkeypox virus: Proposing an effective machine/deep learning framework.

PloS one
Monkeypox (MPXV) is one of the infectious viruses which caused morbidity and mortality problems in these years. Despite its danger to public health, there is no approved drug to stand and handle MPXV. On the other hand, drug repurposing is a promisin...

Leveraging new approach methodologies: ecotoxicological modelling of endocrine disrupting chemicals to Danio rerio through machine learning and toxicity studies.

Toxicology mechanisms and methods
New approach methodologies (NAMs) offer information tailored to the intended application while reducing the use of animals. NAMs aim to develop quantitative structure-activity relationship (QSAR) and quantitive-Read-Across structure-activity relation...

In silico assessments of the small molecular boron agents to pave the way for artificial intelligence-based boron neutron capture therapy.

European journal of medicinal chemistry
Boron neutron capture therapy (BNCT) is a highly targeted, selective and effective technique to cure various types of cancers, with less harm to the healthy cells. In principle, BNCT treatment needs to distribute the boron (B) atoms inside the tumor ...

Investigating PCB degradation by indigenous fungal strains isolated from the transformer oil-contaminated site: degradation kinetics, Bayesian network, artificial neural networks, QSAR with DFT, molecular docking, and molecular dynamics simulation.

Environmental science and pollution research international
The widespread prevalence of polychlorinated biphenyls (PCBs) in the environment has raised major concerns due to the associated risks to human health, wildlife, and ecological systems. Here, we investigated the degradation kinetics, Bayesian network...