Artificial intelligence in drug discovery: a comprehensive review of data-driven and machine learning approaches

H Kim, E Kim, I Lee, B Bae, M Park, H Nam - … and Bioprocess Engineering, 2020 - Springer
As expenditure on drug development increases exponentially, the overall drug discovery
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …

[HTML][HTML] Using in vitro ADME data for lead compound selection: An emphasis on PAMPA pH 5 permeability and oral bioavailability

J Williams, V Siramshetty, ÐT Nguyễn… - Bioorganic & medicinal …, 2022 - Elsevier
Membrane permeability plays an important role in oral drug absorption. Caco-2 and Madin-
Darby Canine Kidney (MDCK) cell culture systems have been widely used for assessing …

Insights into the luminescence quantum yields of cyclometalated iridium (iii) complexes: A density functional theory and machine learning approach

M Hatanaka, H Kato, M Sakai, K Kariya… - The Journal of …, 2023 - ACS Publications
Cyclometalated iridium (III) complexes have been used in various optical materials,
including organic light-emitting diodes (OLEDs) and photocatalysts, and a deeper …

Binary and multi-class classification for androgen receptor agonists, antagonists and binders

G Piir, S Sild, U Maran - Chemosphere, 2021 - Elsevier
Androgens and androgen receptor regulate a variety of biological effects in the human body.
The impaired functioning of androgen receptor may have different adverse health effects …

Machine learning quantitative structure–property relationships as a function of ionic liquid cations for the gas-ionic liquid partition coefficient of hydrocarbons

KM Toots, S Sild, J Leis, WE Acree Jr… - International Journal of …, 2022 - mdpi.com
Ionic liquids (ILs) are known for their unique characteristics as solvents and electrolytes.
Therefore, new ILs are being developed and adapted as innovative chemical environments …

Evaluation of 14 PFAS for Permeability and Organic Anion Transporter Interactions: Implications for Renal Clearance in Humans

S Ryu, E Yamaguchi, SMS Modaresi, J Agudelo… - Chemosphere, 2024 - Elsevier
Per-and polyfluoroalkyl substances (PFAS) encompass a diverse group of synthetic
fluorinated chemicals known to elicit adverse health effects in animals and humans …

Pesticide effect on earthworm lethality via interpretable machine learning

M Kotli, G Piir, U Maran - Journal of Hazardous Materials, 2024 - Elsevier
Earthworms are among the most important animals (invertebrates) for soil health. Many
chemical substances released into nature for agricultural development, such as pesticides …

The quantitative structure-property relationships for the gas-ionic liquid partition coefficient of a large variety of organic compounds in three ionic liquids

KM Toots, S Sild, J Leis, WE Acree Jr… - Journal of Molecular …, 2021 - Elsevier
Ionic liquids (ILs) have unique properties as solvents and electrolytes, which need to be
studied using innovative machine learning (ML) approaches and which allow the …

In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial …

D Vidović, N Milošević, N Pavlović… - Biomedical …, 2022 - Wiley Online Library
Passive permeability is one of the key features that determine absorbability and one of the
most studied properties in the early phases of drug development. Newly synthesized …

Enhancing Hansen Solubility Predictions with Molecular and Graph-Based Approaches

D Cvetković, MM Dankulov, A Bogojević… - Chemometrics and …, 2024 - Elsevier
The fast and accurate prediction of Hansen solubility benefits many diverse fields such as
pharmaceuticals, the food industry, and cosmetics. To estimate the individual HSP values …