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Drug Development

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Network-based machine learning in colorectal and bladder organoid models predicts anti-cancer drug efficacy in patients.

Nature communications
Cancer patient classification using predictive biomarkers for anti-cancer drug responses is essential for improving therapeutic outcomes. However, current machine-learning-based predictions of drug response often fail to identify robust translational...

Ensemble transfer learning for the prediction of anti-cancer drug response.

Scientific reports
Transfer learning, which transfers patterns learned on a source dataset to a related target dataset for constructing prediction models, has been shown effective in many applications. In this paper, we investigate whether transfer learning can be used...

FPSC-DTI: drug-target interaction prediction based on feature projection fuzzy classification and super cluster fusion.

Molecular omics
Identifying drug-target interactions (DTIs) is an important part of drug discovery and development. However, identifying DTIs is a complex process that is time consuming, costly, long, and often inefficient, with a low success rate, especially with w...

Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein-Inhibitor Complexes in Relevance to Developing Parkinson's Therapeutics.

International journal of molecular sciences
Monoamine oxidase B (MAOB) is expressed in the mitochondrial membrane and has a key role in degrading various neurologically active amines such as benzylamine, phenethylamine and dopamine with the help of Flavin adenine dinucleotide (FAD) cofactor. T...

A Novel Strategy for the Development of Vaccines for SARS-CoV-2 (COVID-19) and Other Viruses Using AI and Viral Shell Disorder.

Journal of proteome research
A model that predicts levels of coronavirus (CoV) respiratory and fecal-oral transmission potentials based on the shell disorder has been built using neural network (artificial intelligence, AI) analysis of the percentage of disorder (PID) in the nuc...

Artificial Intelligence Effecting a Paradigm Shift in Drug Development.

SLAS technology
The inverse relationship between the cost of drug development and the successful integration of drugs into the market has resulted in the need for innovative solutions to overcome this burgeoning problem. This problem could be attributed to several f...

A learning-based method for drug-target interaction prediction based on feature representation learning and deep neural network.

BMC bioinformatics
BACKGROUND: Drug-target interaction prediction is of great significance for narrowing down the scope of candidate medications, and thus is a vital step in drug discovery. Because of the particularity of biochemical experiments, the development of new...

Quantitative retrospective natural history modeling for orphan drug development.

Journal of inherited metabolic disease
The natural history of most rare diseases is incompletely understood and usually relies on studies with low level of evidence. Consistent with the goals for future research of rare disease research set by the International Rare Diseases Research Cons...

Comparison of Conventional Statistical Methods with Machine Learning in Medicine: Diagnosis, Drug Development, and Treatment.

Medicina (Kaunas, Lithuania)
Futurists have anticipated that novel autonomous technologies, embedded with machine learning (ML), will substantially influence healthcare. ML is focused on making predictions as accurate as possible, while traditional statistical models are aimed a...

Ontological approach to the knowledge systematization of a toxic process and toxic course representation framework for early drug risk management.

Scientific reports
Various types of drug toxicity can halt the development of a drug. Because drugs are xenobiotics, they inherently have the potential to cause injury. Clarifying the mechanisms of toxicity to evaluate and manage drug safety during drug development is ...