Big data and machine learning for materials science

JF Rodrigues, L Florea, MCF De Oliveira, D Diamond… - Discover …, 2021‏ - Springer
Herein, we review aspects of leading-edge research and innovation in materials science
that exploit big data and machine learning (ML), two computer science concepts that …

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 …

[HTML][HTML] Prediction of drug–ABC-transporter interaction—Recent advances and future challenges

F Montanari, GF Ecker - Advanced drug delivery reviews, 2015‏ - Elsevier
With the discovery of P-glycoprotein (P-gp), it became evident that ABC-transporters play a
vital role in bioavailability and toxicity of drugs. They prevent intracellular accumulation of …

The significance of acid/base properties in drug discovery

DT Manallack, RJ Prankerd, E Yuriev… - Chemical Society …, 2013‏ - pubs.rsc.org
While drug discovery scientists take heed of various guidelines concerning drug-like
character, the influence of acid/base properties often remains under-scrutinised. Ionisation …

In silico ADMET prediction: recent advances, current challenges and future trends

F Cheng, W Li, G Liu, Y Tang - Current topics in medicinal …, 2013‏ - ingentaconnect.com
There are numerous small molecular compounds around us to affect our health, such as
drugs, pesticides, food additives, industrial chemicals, and environmental pollutants. Over …