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6 results in Keywords: scoring functions

Biological and Medicinal Chemistry

Working Paper

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

Pedro Ballester

Version 1 posted 23 September 2020

912

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Biological and Medicinal Chemistry

Working Paper

MolScore: A scoring and evaluation framework for de novo drug design

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 2 posted 05 March 2024

1,024

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Theoretical and Computational Chemistry

Working Paper

Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset

Matheus Müller Pereira da Silva, Isabella Alvim Guedes, Fábio Lima Custódio, Laurent Emmanuel Dardenne

Version 1 posted 11 December 2023

307

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Theoretical and Computational Chemistry

Working Paper

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Léa El Khoury, Diogo Santos-Martins, Sukanya Sasmal, Jérome Eberhardt, Giulia Bianco, Francesca Alessandra Ambrosio, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, David Mobley

Version 1 posted 24 June 2019

1,500

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Theoretical and Computational Chemistry

Working Paper

Structure-based virtual screening for PDL1 dimerizers: evaluating generic scoring functions

Viet-khoa Tran-nguyen, Saw Simeon, Muhammad Junaid, Pedro Ballester

Version 1 posted 28 March 2022

241

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Theoretical and Computational Chemistry

Working Paper

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 27 January 2021

767

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6 results in scoring functions in Keywords: scoring functions

Selecting Machine-Learning Scoring Functions for Structure-Based Virtual Screening

MolScore: A scoring and evaluation framework for de novo drug design

Deep Learning-Ready Voxel Representation of Protein-Ligand Complexes from an Enhanced PBDbind v.2020 Dataset

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

Structure-based virtual screening for PDL1 dimerizers: evaluating generic scoring functions

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

6 results in Keywords: scoring functions