Drug-target affinity prediction is a fundamental task in the field of drug discovery. Extracting and integrating structural information from proteins effectively is crucial to enhance the accuracy and generalization of prediction, which remains a sub...
Drug-target interaction prediction serves as a crucial component in accelerating drug discovery. To overcome current limitations in deep learning approaches, specifically the inadequate representation of local features and insufficient modeling of dr...
Journal of chemical information and modeling
Jul 14, 2025
Recently, machine learning (ML) has gained popularity in the early stages of drug discovery. This trend is unsurprising given the increasing volume of relevant experimental data and the continuous improvement of ML algorithms. However, conventional m...
Amorphous solid dispersions (ASD) are an effective strategy for enhancing the solubility and bioavailability of poorly soluble drugs. However, designing and optimizing ASD formulations often rely on extensive dissolution experiments without sufficie...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Jul 1, 2025
Topical products have gained popularity in the recent years. Diverse formulation types, complex composition, and thermodynamically instable nature present great challenges in the formulation development of topical products. The analytical methods ava...
Journal of chemical information and modeling
Jun 9, 2025
Deep learning models have demonstrated their potential in learning effective molecular representations critical for drug property prediction and drug discovery. Despite significant advancements in leveraging multimodal drug molecule semantics, existi...
Chembiochem : a European journal of chemical biology
Jun 3, 2025
H nuclear magnetic resonance (NMR) spectroscopy plays an important role in the pharmaceutical industry, but for complex substances, spectral analysis is challenging due to the narrow chemical shift range and signal splitting caused by scalar coupling...
The design-make-test cycle for drug discovery is highly dependent on the purification of synthesized compounds. Prior to evaluation of suitability, ultrahigh-performance liquid chromatography is used for an initial standard analysis, where retention ...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Jun 1, 2025
The pharmaceutical sector is aware of supercritical CO (SC-CO) as a possible replacement for problematic organic solvents. Using a novel artificial intelligence (AI) strategy to predict drug solubility using the SC-CO system mathematically has been d...
IEEE journal of biomedical and health informatics
Jun 1, 2025
Predicting interactions between drugs and their targets is vital for drug discovery and repositioning. Conventional techniques are slow and labor-intensive, while deep learning algorithms offer efficient solutions. However, deep learning often focus ...
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