Artificial intelligence in drug discovery: a comprehensive review of data-driven and machine learning approaches
As expenditure on drug development increases exponentially, the overall drug discovery
process requires a sustainable revolution. Since artificial intelligence (AI) is leading the …
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
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 …
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 …
including organic light-emitting diodes (OLEDs) and photocatalysts, and a deeper …
Binary and multi-class classification for androgen receptor agonists, antagonists and binders
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 …
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
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 …
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 …
fluorinated chemicals known to elicit adverse health effects in animals and humans …
Pesticide effect on earthworm lethality via interpretable machine learning
Earthworms are among the most important animals (invertebrates) for soil health. Many
chemical substances released into nature for agricultural development, such as pesticides …
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
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 …
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 …
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 …
pharmaceuticals, the food industry, and cosmetics. To estimate the individual HSP values …