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DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform

[Image: see text] We developed a novel drug metabolism and pharmacokinetics (DMPK) analysis platform named DruMAP. This platform consists of a database for DMPK parameters and programs that can predict many DMPK parameters based on the chemical structure of a compound. The DruMAP database includes c...

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Autores principales: Kawashima, Hitoshi, Watanabe, Reiko, Esaki, Tsuyoshi, Kuroda, Masataka, Nagao, Chioko, Natsume-Kitatani, Yayoi, Ohashi, Rikiya, Komura, Hiroshi, Mizuguchi, Kenji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10388294/
https://www.ncbi.nlm.nih.gov/pubmed/37449459
http://dx.doi.org/10.1021/acs.jmedchem.3c00481
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author Kawashima, Hitoshi
Watanabe, Reiko
Esaki, Tsuyoshi
Kuroda, Masataka
Nagao, Chioko
Natsume-Kitatani, Yayoi
Ohashi, Rikiya
Komura, Hiroshi
Mizuguchi, Kenji
author_facet Kawashima, Hitoshi
Watanabe, Reiko
Esaki, Tsuyoshi
Kuroda, Masataka
Nagao, Chioko
Natsume-Kitatani, Yayoi
Ohashi, Rikiya
Komura, Hiroshi
Mizuguchi, Kenji
author_sort Kawashima, Hitoshi
collection PubMed
description [Image: see text] We developed a novel drug metabolism and pharmacokinetics (DMPK) analysis platform named DruMAP. This platform consists of a database for DMPK parameters and programs that can predict many DMPK parameters based on the chemical structure of a compound. The DruMAP database includes curated DMPK parameters from public sources and in-house experimental data obtained under standardized conditions; it also stores predicted DMPK parameters produced by our prediction programs. Users can predict several DMPK parameters simultaneously for novel compounds not found in the database. Furthermore, the highly flexible search system enables users to search for compounds as they desire. The current version of DruMAP comprises more than 30,000 chemical compounds, about 40,000 activity values (collected from public databases and in-house data), and about 600,000 predicted values. Our platform provides a simple tool for searching and predicting DMPK parameters and is expected to contribute to the acceleration of new drug development. DruMAP can be freely accessed at: https://drumap.nibiohn.go.jp/.
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spelling pubmed-103882942023-08-01 DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform Kawashima, Hitoshi Watanabe, Reiko Esaki, Tsuyoshi Kuroda, Masataka Nagao, Chioko Natsume-Kitatani, Yayoi Ohashi, Rikiya Komura, Hiroshi Mizuguchi, Kenji J Med Chem [Image: see text] We developed a novel drug metabolism and pharmacokinetics (DMPK) analysis platform named DruMAP. This platform consists of a database for DMPK parameters and programs that can predict many DMPK parameters based on the chemical structure of a compound. The DruMAP database includes curated DMPK parameters from public sources and in-house experimental data obtained under standardized conditions; it also stores predicted DMPK parameters produced by our prediction programs. Users can predict several DMPK parameters simultaneously for novel compounds not found in the database. Furthermore, the highly flexible search system enables users to search for compounds as they desire. The current version of DruMAP comprises more than 30,000 chemical compounds, about 40,000 activity values (collected from public databases and in-house data), and about 600,000 predicted values. Our platform provides a simple tool for searching and predicting DMPK parameters and is expected to contribute to the acceleration of new drug development. DruMAP can be freely accessed at: https://drumap.nibiohn.go.jp/. American Chemical Society 2023-07-14 /pmc/articles/PMC10388294/ /pubmed/37449459 http://dx.doi.org/10.1021/acs.jmedchem.3c00481 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Kawashima, Hitoshi
Watanabe, Reiko
Esaki, Tsuyoshi
Kuroda, Masataka
Nagao, Chioko
Natsume-Kitatani, Yayoi
Ohashi, Rikiya
Komura, Hiroshi
Mizuguchi, Kenji
DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform
title DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform
title_full DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform
title_fullStr DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform
title_full_unstemmed DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform
title_short DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform
title_sort drumap: a novel drug metabolism and pharmacokinetics analysis platform
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10388294/
https://www.ncbi.nlm.nih.gov/pubmed/37449459
http://dx.doi.org/10.1021/acs.jmedchem.3c00481
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