Quantitative structure-activity relationship (QSAR) modelling, an approach that was introduced 60 years ago, is widely used in computer-aided drug design. In recent years, progress in artificial intelligence techniques, such as deep learning, the rap...
A novel approach is introduced for the reliable prediction of PUF-air partition coefficients of organic compounds, which can determine the environmental fate of organic compounds during interactions with air, soil, and water. The biggest accessible m...
Predicting plasma protein binding (PPB) is crucial in drug development due to its profound impact on drug efficacy and safety. In our study, we employed a convolutional neural network (CNN) as a tool to extract valuable information from the molecular...
Journal of biomolecular structure & dynamics
Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
Journal of biomolecular structure & dynamics
Sep 18, 2023
Determining the structure-odor relationship has always been a very challenging task. The main challenge in investigating the correlation between the molecular structure and its associated odor is the ambiguous and obscure nature of verbally defined o...
International journal of molecular sciences
Sep 15, 2023
Fullerene derivatives (FDs) are widely used in nanomaterials production, the pharmaceutical industry and biomedicine. In the present study, we focused on the potential toxic effects of FDs on the aquatic environment. First, we analyzed the binding af...
The use of quantum mechanics (QM) has long been the norm to study covalent-binding phenomena in chemistry and biochemistry. The pharmaceutical industry leverages QM models explicitly in covalent drug discovery and implicitly to characterize short-ran...
SAR and QSAR in environmental research
Sep 7, 2023
Prior to the manufacture of new chemicals, regulations mandate a thorough review of the chemicals under risk management. This review involves evaluating their effects on the environment and human health. To assess these effects, a review report that ...
Critical reviews in analytical chemistry
Sep 6, 2023
Retention prediction through Artificial intelligence (AI)-based techniques has gained exponential growth due to their abilities to process complex sets of data and ease the crucial task of identification and separation of compounds in most employed c...
SAR and QSAR in environmental research
Sep 6, 2023
Ecotoxicological safety assessment of chemicals requires toxicity data on multiple species, despite the general desire of minimizing animal testing. Predictive models, specifically machine learning (ML) methods, are one of the tools capable of solvin...