Protein–Ligand Scoring with Convolutional Neural Networks
نویسندگان
چکیده
منابع مشابه
Protein-Ligand Scoring with Convolutional Neural Networks
Computational approaches to drug discovery can reduce the time and cost associated with experimental assays and enable the screening of novel chemotypes. Structure-based drug design methods rely on scoring functions to rank and predict binding affinities and poses. The ever-expanding amount of protein-ligand binding and structural data enables the use of deep machine learning techniques for pro...
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Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning techniques can make use of the increasing amounts of structural data that are becoming publicly available. Convolutional neural network (CNN) scoring functions...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2017
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.6b00740