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Biological and Medicinal Chemistry

Working Paper

Docking Flexible Cyclic Peptides with AutoDock CrankPep

Yuqi Zhang, Michel Sanner

Version 1 posted 03 July 2019

770

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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

432

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Biological and Medicinal Chemistry

Working Paper

FASTDock: A Pipeline for Allosteric Drug Discovery

Furyal Ahmed, Charles Brooks

Version 1 posted 21 June 2023

516

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Theoretical and Computational Chemistry

Working Paper

Two-Step Covalent Docking with Attracting Cavities

Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig

Version 1 posted 28 June 2023

103

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Theoretical and Computational Chemistry

Working Paper

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Antoine Lacour, Hamza Ibrahim, Andrea Volkamer, Anna K. H. Hirsch

Version 1 posted 23 July 2024

571

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Theoretical and Computational Chemistry

Working Paper

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc Siladi, Dan Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaisas

Version 5 posted 25 January 2024

874

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Biological and Medicinal Chemistry

Working Paper

Lipophilic modification of Salirasib modulate the antiproliferative and antimigratory activity.

María Sol Ballari, Exequiel O. J. Porta, Evelyn Arel Zalazar, Carla M. Borini Etichetti, José M. Padrón, Javier Girardini, Guillermo R. Labadie

Version 2 posted 26 April 2023

362

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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

741

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Theoretical and Computational Chemistry

Working Paper

Membrane Permeation of Psychedelic Compounds

Vito Federico Palmisano, Claudio Agnorelli, Andrea Fagiolini, David Erritzoe, David Nutt, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 31 October 2023

255

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Theoretical and Computational Chemistry

Working Paper

MetalDock: an open access docking tool for easy and reproducible docking of metal complexes

Matthijs Hakkennes, Francesco Buda, Sylvestre Bonnet

Version 1 posted 10 October 2023

614

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95 results in docking in Keywords: docking

Docking Flexible Cyclic Peptides with AutoDock CrankPep

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

FASTDock: A Pipeline for Allosteric Drug Discovery

Two-Step Covalent Docking with Attracting Cavities

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

Lipophilic modification of Salirasib modulate the antiproliferative and antimigratory activity.

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

Membrane Permeation of Psychedelic Compounds

MetalDock: an open access docking tool for easy and reproducible docking of metal complexes

95 results in Keywords: docking