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Journal of Receptor, Ligand and Channel Research Volume 7, 2014 - Issue
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Review

Pharmacophore modeling: advances, limitations, and current utility in drug discovery

Xiaoyu Qing1 Laboratory for Biomolecular Modelling, Department of Chemistry, Katholieke Universiteit Leuven, Heverlee, Belgium
,
Xiao Yin Lee2 Structural Bioinformatics Team, Center for Life Science Technologies, RIKEN, Yokohama, Kanagawa, Japan
,
Joren De Raeymaeker1 Laboratory for Biomolecular Modelling, Department of Chemistry, Katholieke Universiteit Leuven, Heverlee, Belgium
,
Jeremy RH Tame3 Drug Design Laboratory, Yokohama City University, Yokohama, Kanagawa, Japan
,
Kam YJ Zhang2 Structural Bioinformatics Team, Center for Life Science Technologies, RIKEN, Yokohama, Kanagawa, Japan
,
Marc De Maeyer1 Laboratory for Biomolecular Modelling, Department of Chemistry, Katholieke Universiteit Leuven, Heverlee, Belgium
&
Arnout RD Voet1 Laboratory for Biomolecular Modelling, Department of Chemistry, Katholieke Universiteit Leuven, Heverlee, Belgium;2 Structural Bioinformatics Team, Center for Life Science Technologies, RIKEN, Yokohama, Kanagawa, JapanCorrespondence[email protected]
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Pages 81-92 | Published online: 11 Nov 2014

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Ravi Kant, Prakash Jha, Daman Saluja & Madhu Chopra. (2023) Identification of novel inhibitors of Neisseria gonorrhoeae MurI using homology modeling, structure-based pharmacophore, molecular docking, and molecular dynamics simulation-based approach. Journal of Biomolecular Structure and Dynamics 41:15, pages 7433-7446.
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Ikponmwosa Owen Evbuomwan, Omokolade Oluwaseyi Alejolowo, Tobiloba Christiana Elebiyo, Charles Obiora Nwonuma, Oluwafemi Adeleke Ojo, Evelyn Uwa Edosomwan, Joy Ifeyinwa Chikwendu, Nwanneka Victoria Elosiuba, Justina Chimezie Akulue, Festus Ayorinde Dogunro, Damilare Emmanuel Rotimi, Omorefosa Osarenkhoe Osemwegie, Adebola Busola Ojo, Olusegun George Ademowo, Oluyomi Stephen Adeyemi & Olarewaju Michael Oluba. (2023) In silico modeling revealed phytomolecules derived from Cymbopogon citratus (DC.) leaf extract as promising candidates for malaria therapy. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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Regislainy Gomes da Silva, Tamires Cunha Almeida, Adriana Cotta Cardoso Reis, Sidney Augusto Vieira Filho, Geraldo Célio Brandão, Glenda Nicioli da Silva, Hildeberto Caldas de Sousa, Vera Lúcia de Almeida, Julio César Dias Lopes & Gustavo Henrique Bianco de Souza. (2021) In silico pharmacological prediction and cytotoxicity of flavonoids glycosides identified by UPLC-DAD-ESI-MS/MS in extracts of Humulus lupulus leaves cultivated in Brazil. Natural Product Research 35:24, pages 5918-5923.
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Maryam Abbasi, Massoud Amanlou, Mahmoud Aghaei, Mohammad Bakherad, Rahele Doosti & Hojjat Sadeghi-Aliabadi. (2020) New heat shock protein (Hsp90) inhibitors, designed by pharmacophore modeling and virtual screening: synthesis, biological evaluation and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics 38:12, pages 3462-3473.
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Muthukumaran Sivashanmugam, Sulochana K. N.Umashankar V.. (2019) Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation studies. Journal of Biomolecular Structure and Dynamics 37:3, pages 766-780.
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