Despite the increasing use of high-throughput experiments in molecular biology, methods for evaluating and classifying the acquired results have not kept pace, requiring significant manual efforts to do so. Here, we present CiRCus, a framework to gen...
Journal of environmental science and health. Part C, Environmental carcinogenesis & ecotoxicology reviews
Mar 1, 2019
Humans and wildlife inhabit a world with panoply of natural and synthetic chemicals. Alarmingly, only a limited number of chemicals have undergone comprehensive toxicological evaluation due to limitations of traditional toxicity testing. High-through...
Only a tiny fraction of the nanomedicine-design space has been explored, owing to the structural complexity of nanomedicines and the lack of relevant high-throughput synthesis and analysis methods. Here, we report a methodology for determining struct...
Journal of chemical information and modeling
Jan 25, 2019
Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially "badly behaving compounds...
International journal of molecular sciences
Jan 17, 2019
The risk of adverse drug reactions increases in a polypharmacology setting. High-throughput drug screening with transcriptomics applied to human cells has shown that drugs have effects on several molecular pathways, and these affected pathways may be...
Predicting the response, or sensitivity, of a clinical drug to a specific cancer type is an important research problem. By predicting the clinical drug response correctly, clinicians are able to understand patient-to-patient differences in drug sensi...
High-throughput methodologies and machine learning have been central in developing systems-level perspectives in molecular biology. Unfortunately, performing such integrative analyses has traditionally been reserved for bioinformaticians. This is now...
BACKGROUND: Phytoplankton species identification and counting is a crucial step of water quality assessment. Especially drinking water reservoirs, bathing and ballast water need to be regularly monitored for harmful species. In times of multiple envi...
Journal of chemical information and modeling
Nov 29, 2018
The volume of high throughput screening data has considerably increased since the beginning of the automated biochemical and cell-based assays era. This information-rich data source provides tremendous repurposing opportunities for data mining. It wa...
Journal of chemical information and modeling
Sep 26, 2018
Knowledge of the thermodynamic properties of molecules is essential for chemical process design and the development of new materials. Experimental measurements are often expensive and not environmentally friendly. In the past, studies using molecular...