A small step toward generalizability: training a machine learning scoring function for structure-based virtual screening

Over the past few years, many machine learning-based scoring functions for predicting the binding of small molecules to proteins have been developed. Their objective is to approximate the distribution which takes two molecules as input and outputs the energy of their interaction. Only a scoring func...

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Main Authors: Scantlebury, J, Vost, L, Carbery, A, Hadfield, TE, Turnbull, OM, Brown, N, Chenthamarakshan, V, Das, P, Grosjean, H, von Delft, F, Deane, CM
格式: Journal article
語言:English
出版: American Chemical Society 2023