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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

2,633

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4

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Theoretical and Computational Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

Version 1 posted 15 November 2022

483

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Biological and Medicinal Chemistry

Working Paper

tinyIFD: A High-throughput Binding Pose Refinement Workflow Through Induced-fit Ligand Docking

Darren J. Hsu, Russell B. Davidson, Jens Glaser

Version 1 posted 13 December 2022

299

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Biological and Medicinal Chemistry

Working Paper

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

José L. Medina-Franco, Edgar López-López, Liliam P. Martínez-Fernández

Version 1 posted 08 March 2022

228

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Biological and Medicinal Chemistry

Working Paper

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

Rai Silva, Humberto Freitas, Njogu Kimani, Cleydson Santos, Samuel Silva da Pita

Version 1 posted 19 August 2021

384

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

236

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1

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Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Version 1 posted 13 December 2021

707

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Biological and Medicinal Chemistry

Working Paper

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa, Mohammed Mustapha Mohammed

Version 1 posted 25 June 2020

477

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Biological and Medicinal Chemistry

Working Paper

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Mustafa Alhaji Isa

Version 1 posted 17 June 2020

513

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Theoretical and Computational Chemistry

Working Paper

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

Serdar Durdagi

Version 1 posted 09 June 2020

552

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Refine Search

90 results in docking in Keywords: docking

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

Ringtail: a Python tool for efficient management and storage of virtual screening results

tinyIFD: A High-throughput Binding Pose Refinement Workflow Through Induced-fit Ligand Docking

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach

Virtual Screening, Molecular Docking and Dynamic Simulation of Shikimate Kinase from Mycobacterium Tuberculosis Using in Silico Approach

Virtual Drug Repurposing Study Against SARS-CoV-2 TMPRSS2 Target

90 results in Keywords: docking