AIMC Topic: Toxicology

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Advancing Computational Toxicology by Interpretable Machine Learning.

Environmental science & technology
Chemical toxicity evaluations for drugs, consumer products, and environmental chemicals have a critical impact on human health. Traditional animal models to evaluate chemical toxicity are expensive, time-consuming, and often fail to detect toxicants ...

Effects of Class Imbalance and Data Scarcity on the Performance of Binary Classification Machine Learning Models Developed Based on ToxCast/Tox21 Assay Data.

Chemical research in toxicology
The development of toxicity classification models using the ToxCast database has been extensively studied. Machine learning approaches are effective in identifying the bioactivity of untested chemicals. However, ToxCast assays differ in the amount of...

Leveraging high-throughput screening data, deep neural networks, and conditional generative adversarial networks to advance predictive toxicology.

PLoS computational biology
There are currently 85,000 chemicals registered with the Environmental Protection Agency (EPA) under the Toxic Substances Control Act, but only a small fraction have measured toxicological data. To address this gap, high-throughput screening (HTS) an...

Quantitative neurotoxicology: Potential role of artificial intelligence/deep learning approach.

Journal of applied toxicology : JAT
Neurotoxicity studies are important in the preclinical stages of drug development process, because exposure to certain compounds that may enter the brain across a permeable blood brain barrier damages neurons and other supporting cells such as astroc...

Role of Artificial Intelligence and Machine Learning in Nanosafety.

Small (Weinheim an der Bergstrasse, Germany)
Robotics and automation provide potentially paradigm shifting improvements in the way materials are synthesized and characterized, generating large, complex data sets that are ideal for modeling and analysis by modern machine learning (ML) methods. N...

Revealing cytotoxic substructures in molecules using deep learning.

Journal of computer-aided molecular design
In drug development, late stage toxicity issues of a compound are the main cause of failure in clinical trials. In silico methods are therefore of high importance to guide the early design process to reduce time, costs and animal testing. Technical a...

The Role and Promise of Artificial Intelligence in Medical Toxicology.

Journal of medical toxicology : official journal of the American College of Medical Toxicology
Artificial intelligence (AI) refers to machines or software that process information and interact with the world as understanding beings. Examples of AI in medicine include the automated reading of chest X-rays and the detection of heart dysrhythmias...

Artificial intelligence and big data facilitated targeted drug discovery.

Stroke and vascular neurology
Different kinds of biological databases publicly available nowadays provide us a goldmine of multidiscipline big data. The Cancer Genome Atlas is a cancer database including detailed information of many patients with cancer. DrugBank is a database in...

Society of Toxicologic Pathology Digital Pathology and Image Analysis Special Interest Group Article*: Opinion on the Application of Artificial Intelligence and Machine Learning to Digital Toxicologic Pathology.

Toxicologic pathology
Toxicologic pathology is transitioning from analog to digital methods. This transition seems inevitable due to a host of ongoing social and medical technological forces. Of these, artificial intelligence (AI) and in particular machine learning (ML) a...