I noticed that for BindingDB the raw dataset contains 884846 unique SMILES-Protein sequence pairs and after applying harmonize_affinities, it contains only 766817 unique pairs. After checking the code ...
Abstract: The identification of drug-target interactions (DTIs) is an essential step in drug discovery. In vitro experimental methods are expensive, laborious, and time-consuming. Deep learning has ...
1 Office of Clinical Pharmacology, Center for Drug Evaluation and Research, Food and Drug Administration, Silver Spring, MD, United States 2 Instem Inc., Conshohocken, PA, United States The 2020 FDA ...
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jcim.4c00957. (1) Statistical histograms for the C.elegans and ...
Thank you so much for providing this powerful tool! I am new to this field and would like to ask some basic questions if you don't mind. Here, I am trying to predict the binding affinity between the ...
Abstract: One of the essential parts of drug discovery and design is the prediction of drug-target affinity (DTA). Researchers have proposed computational approaches for predicting DTA to circumvent ...
Real-world analysis of BRAF inhibitors with patients positive for BRAF V600E mutations diagnosed with rare tumors. This is an ASCO Meeting Abstract from the 2022 ASCO Annual Meeting I. This abstract ...
Drug discovery is an academical and commercial process of global importance. Accurate identification of drug-target interactions (DTIs) can significantly facilitate the drug discovery process.
The application of molecular benchmarking sets helps to assess the actual performance of virtual screening (VS) workflows. To improve the efficiency of structure-based VS approaches, the selection and ...
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