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6 results in Keywords: Affinity Prediction

Theoretical and Computational Chemistry

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel

Version 1 posted 07 February 2020

1,524

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Theoretical and Computational Chemistry

HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Gintautas Kamuntavicius, Tanya Paquet, Povilas Norvaisas, Piero Gasparotto, Roy Tal

Version 2 posted 09 October 2023

510

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Biological and Medicinal Chemistry

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

752

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Biological and Medicinal Chemistry

Proximity Graph Networks: Predicting Ligand Affinity with Message Passing Neural Networks

Zachary J. Gale-Day, Laura Shub, Kangway V. Chuang, Michael J. Keiser

Version 1 posted 23 February 2024

277

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Biological and Medicinal Chemistry

Assessment of molecular dynamics time series descriptors in protein-ligand affinity prediction.

Jakub Poziemski, Artur Yurkevych, Pawel Siedlecki

Version 1 posted 22 May 2024

235

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Theoretical and Computational Chemistry

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

234

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