Identifying novel drugs that can interact with target proteins is a highly challenging, time-consuming, and costly task in drug discovery and development. Numerous machine learning-based models have recently been utilized to accelerate the drug disco...
Molecular diffusion of drugs is of major importance for development and understanding drug delivery systems. Indeed, the main phenomenon which is controlling the rate of release is molecular diffusion which can be controlled via different phenomena s...
Journal of chemical information and modeling
May 26, 2025
Blood-brain barrier (BBB) permeability plays a crucial role in determining drug efficacy in the brain, with the brain-to-plasma unbound partition coefficient () recognized as a key parameter of BBB permeability in drug development. However, data are...
Machine learning (ML) is increasingly valuable for predicting molecular properties and toxicity in drug discovery. However, toxicity-related end points have always been challenging to evaluate experimentally with respect to translation due to the re...
When applying machine learning (ML) approaches for the prediction of bioactivity, it is common to collect data from different assays or sources and combine them into single data sets. However, depending on the data domains and sources from which thes...
Over the past 60 years, drug-induced liver injury (DILI) has played a key role in the withdrawal of marketed drugs due to safety concerns. Early prediction of DILI is crucial for developing safer pharmaceuticals, yet current and testing methods are...
Natural language processing is utilized in a wide range of fields, where words in text are typically transformed into feature vectors called embeddings. BioConceptVec is a specific example of embeddings tailored for biology, trained on approximately ...
International journal of pharmaceutics
May 15, 2025
Quantitative structure-activity relationship (QSAR) methods have emerged as powerful tools to streamline non-clinical pharmacokinetic (PK) studies, with extensive evidence demonstrating their potential to predict key in vivo PK parameters such as cle...
BACKGROUND: Pharmaceutical residual such as antibiotics and disinfectants in aquaculture wastewater have significant potential risks for environment and human health. Surface enhanced Raman spectroscopy (SERS) has been widely used for the detection o...
The European physical journal. E, Soft matter
May 9, 2025
This research investigates the anticipated physicochemical and topological properties of compounds such as drug complexity (C), molecular weight (MW), and topological polar surface area (TPSA) using quantitative structure-activity relationship (QSAR)...
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