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Big data and machine learning for materials science
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 …
that exploit big data and machine learning (ML), two computer science concepts that …
In silico ADME-Tox modeling: progress and prospects
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 …
[HTML][HTML] Prediction of drug–ABC-transporter interaction—Recent advances and future challenges
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 …
vital role in bioavailability and toxicity of drugs. They prevent intracellular accumulation of …
The significance of acid/base properties in drug discovery
While drug discovery scientists take heed of various guidelines concerning drug-like
character, the influence of acid/base properties often remains under-scrutinised. Ionisation …
character, the influence of acid/base properties often remains under-scrutinised. Ionisation …
In silico ADMET prediction: recent advances, current challenges and future trends
There are numerous small molecular compounds around us to affect our health, such as
drugs, pesticides, food additives, industrial chemicals, and environmental pollutants. Over …
drugs, pesticides, food additives, industrial chemicals, and environmental pollutants. Over …