相关论文: Integrating Pharmacokinetics and Pharmacodynamics …
Traditional Chinese Medicine (TCM) involves complex compatibility mechanisms characterized by multi-component and multi-target interactions, which are challenging to quantify. To address this challenge, we applied graph artificial…
Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical…
Cancer is one of the leading causes of death worldwide. It is caused by a variety of genetic mutations, which makes every instance of the disease unique. Since chemotherapy can have extremely severe side effects, each patient requires a…
Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce.…
Predicting the solubility of given molecules remains crucial in the pharmaceutical industry. In this study, we revisited this extensively studied topic, leveraging the capabilities of contemporary computing resources. We employed two…
Identification and verification of molecular properties such as side effects is one of the most important and time-consuming steps in the process of molecule synthesis. For example, failure to identify side effects before submission to…
Accurate amine property prediction is essential for optimizing CO2 capture efficiency in post-combustion processes. Quantum machine learning (QML) can enhance predictive modeling by leveraging superposition, entanglement, and interference…
Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…
The drug design process currently requires considerable time and resources to develop each new compound that enters the market. This work develops an application of hybrid quantum generative models based on the integration of parametrized…
Artificial intelligence technology plays a crucial role in recommending prescriptions for traditional Chinese medicine (TCM). Previous studies have made significant progress by focusing on the symptom-herb relationship in prescriptions.…
Understanding treatment effect heterogeneity is vital to many scientific fields because the same treatment may affect different individuals differently. Quantile regression provides a natural framework for modeling such heterogeneity. We…
In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum-classical approach. Quantum machine learning (QML) has been applied to binary classification problems…
We present an approach to combine novel molecular features with experimental data within a data-driven pipeline. The method is applied to the challenge of predicting the reactivity of a series of sulfonyl fluoride molecular fragments used…
Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…
We present a novel method to improve pharmacokinetics modeling, an essential step of drug development. Conventional models frequently fail to fully represent the intricacies of drug absorption and distribution, which limits their predictive…
Quantum machine learning has emerged as a promising application domain for near-term quantum hardware, particularly through hybrid quantum-classical models that leverage both classical and quantum processing. Although numerous hybrid…
Recent technological advances have made it possible to collect high-dimensional genomic data along with clinical data on a large number of subjects. In the studies of chronic diseases such as cancer, it is of great interest to integrate…
Traditional Chinese Medicine (TCM) has a rich history of utilizing natural herbs to treat a diversity of illnesses. In practice, TCM diagnosis and treatment are highly personalized and organically holistic, requiring comprehensive…
The field of drug discovery hinges on the accurate prediction of binding affinity between prospective drug molecules and target proteins, especially when such proteins directly influence disease progression. However, estimating binding…
The current study applies deep learning to herbalism. Toward the goal, we acquired the de-identified health insurance reimbursements that were claimed in a 10-year period from 2004 to 2013 in the National Health Insurance Database of…