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We find it very interesting that the vast majority of the reliably affected genes were negatively affected; this observation is likely to be relevant to discovery of the mechanism of action of berenil and other MGBDs.
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The hits described in this paper were made available through the collaborative drug discovery database (CDD) (https://www.collaborativedrug.com), a repository of public access data relevant to drug discovery from leading research groups around the world.
We employed more than 20 data sets from different sources relevant to drug discovery.
The main areas relevant to drug discovery and development include the following topics, each of which I will survey briefly.
Chen at al. provide an extensive review of RDF/OWL - based projects relevant to drug discovery in a recent publication [6].
This study delineates focused strategies for HTS of tau fibrillization inhibitors that are relevant to drug discovery for Alzheimer's disease and related tauopathies.
Despite extensive work in the area of predicting this particular toxicity, work in designing and publishing more relevant test sets for compounds relevant to drug discovery is still necessary.
However, few studies have tested in details the sampling of larger more flexible compounds, which are also relevant to drug discovery, including therapeutic peptides, macrocycles, and inhibitors of protein protein interactions.
In addition, they can also be easily adapted to explore other structure-property relationships relevant to drug discovery.
Given these estimates of precision, we next checked to see if the annotations produced here could be used immediately in applications relevant to biological discovery.
ChEMBL database (6) (https://www.ebi.ac.uk/chembldb) holds bioactivity data for molecules manually extracted from a selection of peer-reviewed journals relevant to drug discovery.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com