Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure-Reference-Cited by-同舟云学术

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Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure

Published:2024-08-28 Issue:17 Volume:64 Page:6758-6767
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Beccaria R.¹²³,Lazzeri A.¹,Tiana G.¹⁴^ORCID

Affiliation:

1. Department of Physics, University of Milano, via Celoria 16, 20133 Milano, Italy

2. Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany

3. Faculty of Physics, Heidelberg University, Im Neuenheimer Feld 227, 69120 Heidelberg, Germany

4. INFN, via Celoria 16, 20133 Milano, Italy

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00752

Reference25 articles.

1. A semiempirical free energy force field with charge-based desolvation

2. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

3. Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark

4. Universal approximation bounds for superpositions of a sigmoidal function

5. Protein–Ligand Scoring with Convolutional Neural Networks

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