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16 results in Keywords: Protein-Ligand binding

Biological and Medicinal Chemistry

Working Paper

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

Angela Lopez-del Rio, Alfons Nonell-Canals, David Vidal, Alexandre Perera-Lluna

Version 1 posted 27 September 2018

686

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Theoretical and Computational Chemistry

Working Paper

Multi-task Proteochemometric Modelling

Anastasia Pentina, Djork-Arné Clevert

Version 1 posted 16 February 2022

653

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Biological and Medicinal Chemistry

Working Paper

Roles of Water Molecules in STING Activation: A Computational Perspective

Hannah Gates, Rachel Payne, Haley Pfeifer, Lyly Le, Silvia Crivelli, Masakatsu Watanabe

Version 1 posted 02 September 2024

128

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Theoretical and Computational Chemistry

Working Paper

How robust is the ligand binding transition state?

Samik Bose, Samuel Lotz, Indrajit Deb, Megan Shuck, Kin Sing Stephen Lee, Alex Dickson

Version 1 posted 14 August 2023

335

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Theoretical and Computational Chemistry

Working Paper

Is the functional response of a receptor determined by the thermodynamics of ligand binding?

Martin Vögele, Bin W. Zhang, Jonas Kaindl, Lingle Wang

Version 2 posted 27 September 2023

1,215

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Theoretical and Computational Chemistry

Working Paper

Encoding Protein-Ligand Interactions: Binding Affinity Prediction with Multigraph-based Modeling and Graph Convolutional Network

Nedra Mekni, Hosein Fooladi, Ugo Perricone, Thierry Langer

Version 2 posted 18 December 2023

578

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Citations

Biological and Medicinal Chemistry

Working Paper

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney

Version 3 posted 17 October 2024

488

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Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

933

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Theoretical and Computational Chemistry

Working Paper

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

769

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Theoretical and Computational Chemistry

Working Paper

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 27 September 2021

1,437

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16 results in Protein-Ligand binding in Keywords: Protein-Ligand binding

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

Multi-task Proteochemometric Modelling

Roles of Water Molecules in STING Activation: A Computational Perspective

How robust is the ligand binding transition state?

Is the functional response of a receptor determined by the thermodynamics of ligand binding?

Encoding Protein-Ligand Interactions: Binding Affinity Prediction with Multigraph-based Modeling and Graph Convolutional Network

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Simulating Protein-Ligand Binding with Neural Network Potentials

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

16 results in Keywords: Protein-Ligand binding