Concepts of artificial intelligence for computer-assisted drug discovery
X Yang, Y Wang, R Byrne, G Schneider… - Chemical …, 2019 - ACS Publications
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides
opportunities for the discovery and development of innovative drugs. Various machine …
opportunities for the discovery and development of innovative drugs. Various machine …
Artificial intelligence in virtual screening: Models versus experiments
A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …
binding potential for selected disease-specific targets. Experimental high-throughput …
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Graph neural networks (GNN) has been considered as an attractive modelling method for
molecular property prediction, and numerous studies have shown that GNN could yield …
molecular property prediction, and numerous studies have shown that GNN could yield …
In silico ADME-Tox modeling: progress and prospects
S Alqahtani - Expert opinion on drug metabolism & toxicology, 2017 - Taylor & Francis
Introduction: Although significant progress has been made in high-throughput screening of
absorption, distribution, metabolism and excretion, and toxicity (ADME-Tox) properties in …
absorption, distribution, metabolism and excretion, and toxicity (ADME-Tox) properties in …
Inhibitors of human ABCG2: from technical background to recent updates with clinical implications
Y Toyoda, T Takada, H Suzuki - Frontiers in pharmacology, 2019 - frontiersin.org
The ATP-binding cassette transporter G2 (ABCG2; also known as breast cancer resistance
protein, BCRP) has been suggested to be involved in clinical multidrug resistance (MDR) in …
protein, BCRP) has been suggested to be involved in clinical multidrug resistance (MDR) in …
ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning
Breast cancer resistance protein (BCRP/ABCG2), an ATP-binding cassette (ABC) efflux
transporter, plays a critical role in multi-drug resistance (MDR) to anti-cancer drugs and drug …
transporter, plays a critical role in multi-drug resistance (MDR) to anti-cancer drugs and drug …
The structure of the human ABC transporter ABCG2 reveals a novel mechanism for drug extrusion
The human ABC transporter ABCG2 (Breast Cancer Resistance Protein, BCRP) is
implicated in anticancer resistance, in detoxification across barriers and linked to gout. Here …
implicated in anticancer resistance, in detoxification across barriers and linked to gout. Here …
Machine learning models identify new inhibitors for human OATP1B1
TR Lane, F Urbina, X Zhang, M Fye… - Molecular …, 2022 - ACS Publications
The uptake transporter OATP1B1 (SLC01B1) is largely localized to the sinusoidal
membrane of hepatocytes and is a known victim of unwanted drug–drug interactions …
membrane of hepatocytes and is a known victim of unwanted drug–drug interactions …
[HTML][HTML] Predicting drug-induced liver injury: The importance of data curation
Drug-induced liver injury (DILI) is a major issue for both patients and pharmaceutical
industry due to insufficient means of prevention/prediction. In the current work we present a …
industry due to insufficient means of prevention/prediction. In the current work we present a …
Targeting ABCG2 transporter to enhance 5-aminolevulinic acid for tumor visualization and photodynamic therapy
Aminolevulinic acid (ALA) has been approved by the US FDA for fluorescence-guided
resection of high-grade glioma and photodynamic therapy (PDT) of superficial skin …
resection of high-grade glioma and photodynamic therapy (PDT) of superficial skin …