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Vulcanization accelerators and silica coupling agents in polyisoprene melts

Nikolaos Patsalidis, George Papakonstantopoulos, Jan Domurath, Patrycja Polinska, Craig Burkhart, Vagelis Harmandaris, Manolis Doxastakis

Version 2 posted 10 December 2024

517

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Biological and Medicinal Chemistry

Working Paper

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

Rocco Meli, Andrew Anighoro, Mike Bodkin, Garrett Morris, Philip Biggin

Version 1 posted 22 December 2020

856

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2

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Biological and Medicinal Chemistry

Working Paper

Evaluating the use of absolute binding free energy in the fragment optimization process.

Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Biggin

Version 3 posted 02 February 2022

2,035

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Theoretical and Computational Chemistry

Working Paper

Docking-informed machine learning for kinome wide affinity prediction

Jordy Schifferstein, Andrius Bernatavicius, Antonius P.A. Janssen

Version 1 posted 03 April 2024

583

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Theoretical and Computational Chemistry

Working Paper

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the 2nd –Generation Mining Minima Method

Michael K. Gilson, Lawrence E. Stewart, Michael J. Potter, Simon P. Webb

Version 3 posted 10 July 2024

735

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Biological and Medicinal Chemistry

Working Paper

Host-Guest Systems for the SAMPL9 Blinded Prediction Challenge: Phenothiazine as a Privileged Scaffold for Binding to Cyclodextrins

Brenda Andrade, Ashley Chen, Michael K. Gilson

Version 3 posted 14 December 2023

379

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Theoretical and Computational Chemistry

Working Paper

Tuning Potential Functions to Host–Guest Binding Data

Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson

Version 2 posted 14 December 2023

492

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Biological and Medicinal Chemistry

Working Paper

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Ad P. IJzerman, Bob van de Water, Gerard J. P. van Westen

Version 1 posted 01 November 2021

1,422

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1

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Analytical Chemistry

Working Paper

Proximity Biosensor Assay for PROTAC Ternary Complex Analysis

Irene Ponzo, Alice Solda, Charlotte Crowe, Goran Dahl, Stefan Geschwindner, Alessio Ciulli, Ulrich Rant

Version 1 posted 06 March 2024

2,062

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Biological and Medicinal Chemistry

Working Paper

BindingDB in 2024: a FAIR Knowledgebase of Protein-Small Molecule Binding Data

Tiqing Liu, Linda Hwang, Stephen K Burley, Carmen I Nitsche, Christopher Southan, W. Patrick Walters, Michael K. Gilson

Version 1 posted 13 September 2024

425

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11 results in affinity in Keywords: affinity

Vulcanization accelerators and silica coupling agents in polyisoprene melts

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

Evaluating the use of absolute binding free energy in the fragment optimization process.

Docking-informed machine learning for kinome wide affinity prediction

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the 2nd –Generation Mining Minima Method

Host-Guest Systems for the SAMPL9 Blinded Prediction Challenge: Phenothiazine as a Privileged Scaffold for Binding to Cyclodextrins

Tuning Potential Functions to Host–Guest Binding Data

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Proximity Biosensor Assay for PROTAC Ternary Complex Analysis

BindingDB in 2024: a FAIR Knowledgebase of Protein-Small Molecule Binding Data

11 results in Keywords: affinity