Work

To ML-Predict or Not to ML-Predict: The Impact of Machine Learning-Predicted Protein Structures on FEP Accuracy and Data Augmentation

Year: 2026

Type: article

Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.6c01024

Authors: Parker Dryja, Morné Muller, Monique Horn, Ilya Balabin, Zackery W. Dentmon, Prawin Rimal, Yuri K. Peterson, Fourie Joubert, Thomas M. Kaiser, Pieter B. Burger

Institutions: University of Pretoria, Clemson University, Medical University of South Carolina

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: closed

Funders: Medical University of South Carolina, University of Pretoria

OpenAlex ID: W7203779284

FWCI:

Cites: 36

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