Data for Applying atomistic neural networks to bias conformer ensemble towards bioactive-like conformations

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Abstract

This folder contains all data required to reproduce the work "Applying atomistic neural networks to bias conformer ensemble towards bioactive-like conformations".

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Computational Drug Discovery Methods Machine Learning in Materials Science Molecular spectroscopy and chirality

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Published in: Figshare

DOI: 10.6084/m9.figshare.23580267

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Data for Applying atomistic neural networks to bias conformer ensemble towards bioactive-like conformations

Authors

Abstract

Topics & Keywords

Publication Details