AIMC Topic: Machine Learning

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Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models.

Chemical research in toxicology
In recent times, machine learning has become increasingly prominent in predictive toxicology as it has shifted from studies toward studies. Currently, methods together with other computational methods such as quantitative structure-activity relati...

Artificial intelligence predicts the immunogenic landscape of SARS-CoV-2 leading to universal blueprints for vaccine designs.

Scientific reports
The global population is at present suffering from a pandemic of Coronavirus disease 2019 (COVID-19), caused by the novel coronavirus Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). The goal of this study was to use artificial intellige...

Assessing the risk of dengue severity using demographic information and laboratory test results with machine learning.

PLoS neglected tropical diseases
BACKGROUND: Dengue virus causes a wide spectrum of disease, which ranges from subclinical disease to severe dengue shock syndrome. However, estimating the risk of severe outcomes using clinical presentation or laboratory test results for rapid patien...

Local hypergraph clustering using capacity releasing diffusion.

PloS one
Local graph clustering is an important machine learning task that aims to find a well-connected cluster near a set of seed nodes. Recent results have revealed that incorporating higher order information significantly enhances the results of graph clu...

Repurposing potential of FDA-approved and investigational drugs for COVID-19 targeting SARS-CoV-2 spike and main protease and validation by machine learning algorithm.

Chemical biology & drug design
The present study aimed to assess the repurposing potential of existing antiviral drug candidates (FDA-approved and investigational) against SARS-CoV-2 target proteins that facilitates viral entry and replication into the host body. To evaluate molec...

A machine learning compatible method for ordinal propensity score stratification and matching.

Statistics in medicine
Although machine learning techniques that estimate propensity scores for observational studies with multivalued treatments have advanced rapidly in recent years, the development of propensity score adjustment techniques has not kept pace. While machi...

Assessing Drug Development Risk Using Big Data and Machine Learning.

Cancer research
Identifying new drug targets and developing safe and effective drugs is both challenging and risky. Furthermore, characterizing drug development risk, the probability that a drug will eventually receive regulatory approval, has been notoriously hard ...

Image-based profiling for drug discovery: due for a machine-learning upgrade?

Nature reviews. Drug discovery
Image-based profiling is a maturing strategy by which the rich information present in biological images is reduced to a multidimensional profile, a collection of extracted image-based features. These profiles can be mined for relevant patterns, revea...

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation.

Journal of chemical information and modeling
In this study, machine learning algorithms were investigated for the classification of organic molecules with one carbon chiral center according to the sign of optical rotation. Diverse heterogeneous data sets comprising up to 13,080 compounds and th...