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Molecular structure

A simplified similarity-based approach for drug-drug interaction prediction

Guy Shtar, Adir Solomon, Eyal Mazuz, Lior Rokach, Bracha Shapira

published 09 Nov 2023

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On distance-based topological indices and co-indices of fractal-type molecular graphs and their respective graph entropies

Mehar Ali Malik, Muhammad Imran, Muhammad Adeel

published 09 Nov 2023

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New distance measure for comparing protein using cellular automata image

Luryane F. Souza, Hernane B. de B. Pereira, Tarcisio M. da Rocha Filho, Bruna A. S. Machado, Marcelo A. Moret

published 05 Oct 2023

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Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib

David Y. Lin, Amy H. Andreotti

published 31 Aug 2023

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Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

published 24 Aug 2023

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Comparing molecular representations, e-nose signals, and other featurization, for learning to smell aroma molecules

Tanoy Debnath, Samy Badreddine, Priyadarshini Kumari, Michael Spranger

published 11 Aug 2023

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Construction and optimization of macromolecular structure model of Tiebei lignite

Jinzhang Jia, Lingyi Xiao, Dongming Wang, Dan Zhao, Yinghuan Xing, Yumo Wu

published 07 Aug 2023

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Edge valency-based entropies of tetrahedral sheets of clay minerals

Yong Tang, Muhammad Labba, Muhammad Kamran Jamil, Muhammad Azeem, Xiujun Zhang

published 21 Jul 2023

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CryoEM structure and Alphafold molecular modelling of a novel molluscan hemocyanin

Gaia Pasqualetto, Andrew Mack, Emily Lewis, Ryan Cooper, Alistair Holland, Ufuk Borucu, Judith Mantell, Tom Davies, Miriam Weckener, Dan Clare, Tom Green, Pete Kille, Alex Muhlhozl, Mark T. Young

published 22 Jun 2023

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Hydrogen gas sensing performance of a carbon-doped boron nitride nanoribbon at elevated temperatures

Ainun Khairiyah Taib, Zaharah Johari, Shaharin Fadzli Abd. Rahman, Mohd Fairus Mohd Yusoff, Afiq Hamzah

published 10 Mar 2023

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A deep graph convolutional neural network architecture for graph classification

Yuchen Zhou, Hongtao Huo, Zhiwen Hou, Fanliang Bu

published 10 Mar 2023

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Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations

Richard J. Mandle

published 30 Dec 2022

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Molecular structure characterization analysis and molecular model construction of anthracite

Jinzhang Jia, Yumo Wu, Dan Zhao, Bin Li, Dongming Wang, Fengxiao Wang, Yinuo Chen

published 28 Sep 2022

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