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6 results in Keywords: AlphaFold

Theoretical and Computational Chemistry

Working Paper

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

Andrius Bernatavicius, Martin Šícho, Antonius Janssen, Alan Kai Hassen, Mike Preuss, Gerard van Westen

Version 2 posted 18 April 2024

933

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Theoretical and Computational Chemistry

Working Paper

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

Dilek Coskun, Muyun Lihan, Joao Rodrigues, Marton Vass, Daniel Robinson, Richard Friesner, Edward Miller

Version 3 posted 03 August 2023

1,336

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jenny Chambers, Nikita Chopra, Chris Higgs, Koushik Kasavajhala, Hubert Li, Prajwal Nandekar, Hideyuki Sato, Edward Miller, Matt Repasky, Steven Jerome

Version 2 posted 27 June 2022

2,760

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Citations

Biological and Medicinal Chemistry

Working Paper

PINNED: Identifying Characteristics of Druggable Human Proteins Using an Interpretable Neural Network

Michael Cunningham, Danielle Pins, Zoltan Dezso, Maricel Torrent, Aparna Vasanthakumar, Abhishek Pandey

Version 1 posted 30 March 2023

271

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Theoretical and Computational Chemistry

Working Paper

How good are AlphaFold models for docking-based virtual screening?

Valeria Scardino, Juan I. Di Filippo, Claudio Cavasotto

Version 1 posted 06 September 2022

1,407

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Citations

Biological and Medicinal Chemistry

Working Paper

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

Fady Baselious, Sebastian Hilscher, Sven Hagemann, Sunita Tripathee, Dina Robaa, Cyril Barinka, Stefan Hüttelmaier, Mike Schutkowski, Wolfgang Sippl

Version 1 posted 09 January 2024

265

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6 results in AlphaFold in Keywords: AlphaFold

AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

PINNED: Identifying Characteristics of Druggable Human Proteins Using an Interpretable Neural Network

How good are AlphaFold models for docking-based virtual screening?

Utilization of an Optimized AlphaFold Protein Model for Structure-Based Design of a Selective HDAC11 Inhibitor with Anti-neuroblastoma Activity

6 results in Keywords: AlphaFold