Persistent spectral–based machine learning (PerSpect ML) for protein-ligand binding affinity prediction
نویسندگان
چکیده
منابع مشابه
Pred-binding: large-scale protein-ligand binding affinity prediction.
Drug target interactions (DTIs) are crucial in pharmacology and drug discovery. Presently, experimental determination of compound-protein interactions remains challenging because of funding investment and difficulties of purifying proteins. In this study, we proposed two in silico models based on support vector machine (SVM) and random forest (RF), using 1589 molecular descriptors and 1080 prot...
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Virtual screening is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid this process. Deep learning has recently gained considerable attention as it allows the model to “learn” to extract features that are relevant for the task at hand. We have developed a new deep neural network...
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ژورنال
عنوان ژورنال: Science Advances
سال: 2021
ISSN: 2375-2548
DOI: 10.1126/sciadv.abc5329