We present a flexible deep convolutional neural network method for the analysis of arbitrary sized graph structures representing molecules. This method, which makes use of the Lipinski RDKit module, an open-source cheminformatics software, enables th...
AMIA ... Annual Symposium proceedings. AMIA Symposium
Dec 5, 2018
Medication doses, one of the determining factors in medication safety and effectiveness, are present in the literature, but only in free-text form. We set out to determine if the systems developed for extracting drug prescription information from cli...
Drug development and industrial pharmacy
Oct 17, 2018
The solubility of drugs is a crucial physicochemical property in the drug discovery or development process and for improving the bioavailability of drugs. There are various methods for evaluating the solubility of drugs including manual measurement m...
CPT: pharmacometrics & systems pharmacology
Sep 29, 2018
Drug metabolites (DMs) are critical in pharmacology research areas, such as drug metabolism pathways and drug-drug interactions. However, there is no terminology dictionary containing comprehensive drug metabolite names, and there is no named entity ...
We studied how lagged linear regression can be used to detect the physiologic effects of drugs from data in the electronic health record (EHR). We systematically examined the effect of methodological variations ((i) time series construction, (ii) tem...
PURPOSE: The clearance pathways of drugs are critical elements for understanding the pharmacokinetics of drugs. We previously developed in silico systems to predict the five clearance pathway using a rectangular method and a support vector machine (S...
Journal of chemical information and modeling
Aug 15, 2018
The majority of computational methods for predicting toxicity of chemicals are typically based on "nonmechanistic" cheminformatics solutions, relying on an arsenal of QSAR descriptors, often vaguely associated with chemical structures, and typically ...
The application of machine learning has recently gained interest from ecotoxicological fields for its ability to model and predict chemical and/or biological processes, such as the prediction of bioconcentration. However, comparison of different mode...
IEEE/ACM transactions on computational biology and bioinformatics
Aug 7, 2018
Chemical-chemical interaction (CCI) plays a major role in predicting candidate drugs, toxicities, therapeutic effects, and biological functions. CCI is typically inferred from a variety of information; however, CCI has yet not been predicted using a ...