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Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,467

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2

Citations

Theoretical and Computational Chemistry

Working Paper

AlzyFinder Platform: A web-based tool for machine-learning based virtual screening and network pharmacology

Jessica Valero-Rojas, Camilo Ramírez, Laura Pacheco-Paternina, Paulina Valenzuela-Hormazabal, Paula Santana, Janneth González, Tatiana Gutiérrez-Bunster, Alejandro Valdés-Jiménez, David Ramírez

Version 1 posted 22 July 2024

156

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Biological and Medicinal Chemistry

Review

Exploring the applications of formulation-based drug development strategies in neurological disorders using artificial intelligence and machine learning approaches

Ashok Aspatwar, Ranajit Nath, Ratul Bhowmik, Rajesh Jesudasan

Version 1 posted 16 July 2024

170

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Theoretical and Computational Chemistry

Working Paper

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Sankalp Jain, Adam Yasgar, Anu Dalal, Marissa Davies, Aleksandra Nilova, Natalia Martinez, Anton Simeonov, Ganesha Rai, Alexey Zakharov

Version 2 posted 01 November 2024

337

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Biological and Medicinal Chemistry

Working Paper

Exploring Extended Warheads of Reversible and Irreversible Cysteine-Targeted Covalent Kinase Inhibitors

zheng zhao, Philip Bourne

Version 1 posted 22 April 2024

970

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Theoretical and Computational Chemistry

Working Paper

SE(3) Equivariant Topologies for Structure-based Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Orestis Bastas, Tanya Paquet, Gintautas Kamuntavičius, Roy Tal

Version 1 posted 18 October 2024

400

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Biological and Medicinal Chemistry

Working Paper

A multidimensional network-based approach to elucidate the molecular mechanism underlying tuberculosis and HIV coinfection

Ashok Aspatwar, Ratul Bhowmik, Sagar Singh Shyamal, Rajarshi Ray, Fabrizio Carta, Claudiu T. Supuran, Seppo Parkkila

Version 1 posted 16 July 2024

111

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Biological and Medicinal Chemistry

Review

Sphingosine pathway as a possible druggable target for pain management

Sharada Prasanna Swain

Version 1 posted 16 July 2024

57

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Theoretical and Computational Chemistry

Working Paper

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Mitra Ashouri, Rohoullah Firouzi

Version 1 posted 02 February 2023

164

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Biological and Medicinal Chemistry

Working Paper

Fluorescent Ligand Enables Target Engagement Studies for the Intracellular Allosteric Binding Site of the Chemokine Receptor CXCR2

Max Huber, Silas Wurnig, Lara Toy, Corinna Weiler, Nicole Merten, Evi Kostenis, Finn Hansen, Matthias Schiedel

Version 4 posted 28 April 2023

455

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13 results in Drug Discovery in Keywords: Drug Discovery

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

AlzyFinder Platform: A web-based tool for machine-learning based virtual screening and network pharmacology

Exploring the applications of formulation-based drug development strategies in neurological disorders using artificial intelligence and machine learning approaches

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Exploring Extended Warheads of Reversible and Irreversible Cysteine-Targeted Covalent Kinase Inhibitors

SE(3) Equivariant Topologies for Structure-based Drug Discovery

A multidimensional network-based approach to elucidate the molecular mechanism underlying tuberculosis and HIV coinfection

Sphingosine pathway as a possible druggable target for pain management

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Fluorescent Ligand Enables Target Engagement Studies for the Intracellular Allosteric Binding Site of the Chemokine Receptor CXCR2

13 results in Keywords: Drug Discovery