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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

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

Nemanja Djokovic, Minna Rahnasto-Rilla, Nikolaos Lougiakis, Maija Lahtela-Kakkonen, Katarina Nikolic

Version 1 posted 19 September 2022

154

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Theoretical and Computational Chemistry

Working Paper

VSFlow: an open-source ligand-based virtual screening tool

Sascha Jung, Helge Vatheuer, Paul Czodrowski

Version 1 posted 24 May 2022

1,070

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Biological and Medicinal Chemistry

Review

Recent advances in studying Toll-like receptors with the use of computational methods

Maria Bzówka, Weronika Bagrowska, Artur Góra

Version 3 posted 14 March 2023

159

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Biological and Medicinal Chemistry

Working Paper

Identification of a Small Molecule that Binds to the PD-L1 Dimer Interface

Wei Xia, Hengwei Bian, Liping He, Suzhen Dong, Yifei Qi, John Z.H. Zhang

Version 1 posted 24 February 2023

210

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Biological and Medicinal Chemistry

Working Paper

DockOpt: A Tool for Automatic Optimization of Docking Models

Ian Knight, Khanh Tang, Olivier Mailhot, John Irwin

Version 3 posted 12 September 2023

921

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1

Citations

Theoretical and Computational Chemistry

Working Paper

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Divya Karade, Vikas Karade

Version 1 posted 02 December 2020

996

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Theoretical and Computational Chemistry

Working Paper

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

Konstantinos Kalamatianos

Version 1 posted 24 March 2021

638

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Biological and Medicinal Chemistry

Working Paper

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

Pratap Kumar Parida, Dipak Paul, Debamitra Chakravorty

Version 2 posted 16 March 2021

545

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131 results in virtual screening in Keywords: virtual screening

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

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

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

VSFlow: an open-source ligand-based virtual screening tool

Recent advances in studying Toll-like receptors with the use of computational methods

Identification of a Small Molecule that Binds to the PD-L1 Dimer Interface

DockOpt: A Tool for Automatic Optimization of Docking Models

AIDrugApp: Artificial Intelligence-based Web-App for Virtual Screening of Inhibitors against SARS-COV-2

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

131 results in Keywords: virtual screening