PURPOSE: With rapidly evolving treatment options in cancer, the complexity in the clinical decision-making process for oncologists represents a growing challenge magnified by oncologists' disposition of intuition-based assessment of treatment risks a...
Journal of chemical information and modeling
29019671
Median lethal death, LD, is a general indicator of compound acute oral toxicity (AOT). Various in silico methods were developed for AOT prediction to reduce costs and time. In this study, we developed an improved molecular graph encoding convolutiona...
Computational and mathematical methods in medicine
30302123
Click-through rate prediction is critical in Internet advertising and affects web publisher's profits and advertiser's payment. The traditional method of obtaining features using feature extraction did not consider the sparseness of advertising data ...
Chemoinformatics is an established discipline focusing on extracting, processing and extrapolating meaningful data from chemical structures. With the rapid explosion of chemical 'big' data from HTS and combinatorial synthesis, machine learning has be...
Journal of chemical information and modeling
29717870
Prediction of compound properties from structure via quantitative structure-activity relationship and machine-learning approaches is an important computational chemistry task in small-molecule drug research. Though many such properties are dependent ...
Journal of chemical information and modeling
29701973
Making predictions with an associated confidence is highly desirable as it facilitates decision making and resource prioritization. Conformal regression is a machine learning framework that allows the user to define the required confidence and delive...
Despite the increasing volume of available data, the proportion of experimentally measured data remains small compared to the virtual chemical space of possible chemical structures. Therefore, there is a strong interest in simultaneously predicting d...
Journal of chemical information and modeling
30513206
We present DrugScore, a new version of the knowledge-based scoring function DrugScore, which builds upon the same formalism used to derive DrugScore but exploits a training data set of nearly 40 000 X-ray complex structures, a highly diverse and the,...
Journal of chemical information and modeling
30730731
Binding prediction between targets and drug-like compounds through deep neural networks has generated promising results in recent years, outperforming traditional machine learning-based methods. However, the generalization capability of these classif...
OBJECTIVES: To provide an oveiview of the current application of artificial intelligence (AI) in the field of public health and epidemiology, with a special focus on antimicrobial resistance and the impact of climate change in disease epidemiology. B...