Quantitative structure-activity relationships (QSARs) have been used to predict mixture toxicity. However, current research faces gaps in achieving accurate predictions of the mixture toxicity of azole fungicides. To address this gap, the application...
Identifying new compounds with minimal side effects to enhance patients' quality of life is the ultimate goal of drug discovery. Due to the expensive and time-consuming nature of experimental investigations and the scarcity of data in traditional QSA...
The presence of Activity Cliffs (ACs) has been known to represent a challenge for QSAR modeling. With its high data dependency, Machine Learning QSAR models will be directly influenced by the activity landscape. We propose several extended similarity...
A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitory activitie...
BACKGROUND: Immunogenic cell death (ICD) inducers are often identified in phenotypic screening campaigns by the release or surface exposure of various danger-associated molecular patterns (DAMPs) from malignant cells. This study aimed to streamline t...
Journal of chemical information and modeling
39661446
Cytotoxicity is essential in drug discovery, enabling early evaluation of toxic compounds during screenings to minimize toxicological risks. assays support high-throughput screening, allowing for efficient detection of toxic substances while conside...
BACKGROUND: This study aimed to develop and apply a novel computational pipeline combining SELFormer, a transformer architecture-based chemical language model, with advanced deep learning techniques to predict natural compounds (NCs) with potential i...
Journal of chemical information and modeling
39654089
With the advancement of deep learning (DL) methods in chemistry and materials science, the interpretability of DL models has become a critical issue in elucidating quantitative (molecular) structure-property relationships. Although attention mechanis...
The Biopharmaceutics Classification System (BCS) has facilitated biowaivers and played a significant role in enhancing drug regulation and development efficiency. However, the productivity of measuring the key discriminative properties of BCS, solubi...
Drug registration requires risk assessment of new active pharmaceutical ingredients or excipients to ensure they are safe for human health and the environment. However, traditional risk assessment is expensive and relies heavily on animal testing. Ma...