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5 results in Keywords: structure-based drug discovery

Theoretical and Computational Chemistry

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

Mami Ozawa, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 14 May 2024

167

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Biological and Medicinal Chemistry

Novel dihydropteridinone derivatives as potent and selective inhibitors of the understudied human vaccinia-related kinase 1 (VRK1)

Fernando H. de Souza Gama, Luiz Dutra, Michael Hawgood, Caio Vinícius dos Reis, Ricardo Serafim, Marcos Ferreira Jr., Bruno V. M. Teodoro, Jéssica Takarada, André Santiago, Vitor M. Almeida, Carina Gileadi, Priscila Zonzini Ramos, Anita Salmazo, Stanley Vasconcelos, Micael Cunha, Dimitrios-Ilias Ballourdas, Susanne Mueller, Stefan Knapp, Katlin Massirer, Jonathan Elkins, Opher Gileadi, Alessandra Macarello, Bennie Lemmens, Cristiano R. W. Guimarães, Hatylas Azevedo, Rafael Couñago

Version 1 posted 04 December 2023

1,009

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Biological and Medicinal Chemistry

PDB-CAT: A User-Friendly Tool to Classify and Analyze PDB Protein-Ligand Complexes

Ariadna Llop-Peiró, Gerard Pujadas, Aleix Gimeno, Santiago Garcia-Vallvé

Version 1 posted 12 August 2024

141

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Biological and Medicinal Chemistry

Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations

Filip Fratev, Denisse A. Gutierrez, Renato J. Aguilera, suman sirimulla

Version 1 posted 16 January 2019

978

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1

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Theoretical and Computational Chemistry

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller

Version 1 posted 15 April 2022

1,178

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3

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