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Biological and Medicinal Chemistry

Working Paper

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

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

Version 1 posted 19 May 2023

415

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Biological and Medicinal Chemistry

Working Paper

Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors

Paolo Governa, Marco Biagi, Fabrizio Manetti, Stefano Forli

Version 1 posted 08 November 2023

164

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Theoretical and Computational Chemistry

Working Paper

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 04 August 2021

893

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Biological and Medicinal Chemistry

Working Paper

Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery

Islam Matar, Sami Al-Hussain, Zeinab Muhammad, Magdi Zaki, Sobhi Gomha, Ahmed El-khouly

Version 1 posted 17 July 2023

210

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing for Rabies Treatment: A Computational Analysis of 14 Agents

Arslan Hameed

Version 1 posted 10 January 2024

222

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Biological and Medicinal Chemistry

Working Paper

In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants Local Remedies

Felicia Austin, Dennis Lunoto, Agustinus Stepanus, arli aditya parikesit

Version 1 posted 23 May 2023

189

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Biological and Medicinal Chemistry

Working Paper

Design, synthesis, and biological evaluation of novel azaspirooxindolinone derivatives as potent inhibitors of ITK and BTK-positive cancers

Gopal Muddasani, Naveen Kumar Rampeesa, Sreenivasareddy Anugu, Pullareddy Muddasani, Soňa Gurská, Petr Džubák, Marián Hajdúch, Viswanath Das, Rambabu Gundla

Version 2 posted 13 September 2024

85

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Theoretical and Computational Chemistry

Working Paper

Condensing Molecular Docking CNNs via Knowledge Distillation

Andrew McNutt, Yanjing Li, Paul Francoeur, David Koes

Version 1 posted 29 March 2024

336

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Biological and Medicinal Chemistry

Working Paper

Targeting SHP2 Cryptic Allosteric Sites for Effective Cancer Therapy

Ashfaq Ur Rehman, Cizhang Zhao, Yongxian Wu, Qiang Zhu, Ray Luo

Version 2 posted 20 February 2024

318

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Theoretical and Computational Chemistry

Working Paper

Investigating the Mechanism of Kainate Receptor and Identifying its Inhibitors Using In-Silico Techniques

Amrutha Kara, Gaurav Sharma

Version 1 posted 08 November 2024

52

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133 results in molecular docking in Keywords: molecular docking

Reactive Docking: a computational method for high-throughput virtual screenings of reactive species

Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery

Drug Repurposing for Rabies Treatment: A Computational Analysis of 14 Agents

In Silico Screening of Lead Compounds for the Treatment of Hyperhidrosis Using Indonesian Plants Local Remedies

Design, synthesis, and biological evaluation of novel azaspirooxindolinone derivatives as potent inhibitors of ITK and BTK-positive cancers

Condensing Molecular Docking CNNs via Knowledge Distillation

Targeting SHP2 Cryptic Allosteric Sites for Effective Cancer Therapy

Investigating the Mechanism of Kainate Receptor and Identifying its Inhibitors Using In-Silico Techniques

133 results in Keywords: molecular docking