Chemoinformatic Characterization of NAPROC-13: A Database for Natural Product 13C NMR Dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Journal of Natural Products, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly the discovery bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural

Language: Английский

Molecular similarity: Theory, applications, and perspectives DOI Creative Commons

Kenneth López‐Pérez,

Juan F. Avellaneda-Tamayo, Lexin Chen

et al.

Artificial Intelligence Chemistry, Journal Year: 2024, Volume and Issue: 2(2), P. 100077 - 100077

Published: Aug. 31, 2024

Molecular similarity pervades much of our understanding and rationalization chemistry. This has become particularly evident in the current data-intensive era chemical research, with measures serving as backbone many Machine Learning (ML) supervised unsupervised procedures. Here, we present a discussion on role molecular drug design, space exploration, "art" generation, representations, more. We also discuss more recent topics similarity, like ability to efficiently compare large libraries.

Language: Английский

Citations

8
A Spanish Chemoinformatics GitBook for Chemical Data Retrieval and Analysis Using Python Programming DOI Creative Commons
Fernanda I. Saldívar‐González, Diana L. Prado‐Romero, Raziel Cedillo-González

et al.

Journal of Chemical Education, Journal Year: 2024, Volume and Issue: 101(6), P. 2549 - 2554

Published: May 28, 2024

Searching, retrieving, and analyzing chemical information are among the main tasks faced by students professionals in chemistry-related scientific disciplines. Currently, freely available modules developed programming languages, such as Python, allow efficient data management facilitate obtaining of knowledge from data. This article describes an electronic handbook generated on GitBook platform to introduce Python language analysis, computational representation, visualization manual explores most common molecular representations low weight organic compounds their applications various contexts. It also illustrates acquisition large public databases ChEMBL PubChem analysis using concepts space. The is (https://difacquim.gitbook.io/quimioinformatica/) expected foster open science learning for chemistry at undergraduate graduate levels, well interested visualization.

Language: Английский

Citations

3
Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Published: May 7, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly discovering bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On the other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural 13C NMR spectroscopic information over 25,000 compounds, rendering it pivotal resource product (NP) research, favoring open science. This study seeks to quantitatively analyze chemical content, diversity, space coverage within NAPROC-13, compared FDA-approved drugs very diverse subset NPs, UNPD-A. Findings indicated that exhibit comparable properties those UNPD-A, albeit showcasing notably array scaffolds, ring systems interest, molecular fragments. covers specific region multiverse regarding physicochemical UNPD-A terms features represented by fingerprints.

Language: Английский

Citations

1
Molecular Similarity: Theory, Applications, and Perspectives DOI Creative Commons

Kenneth López Pérez,

Juan Avellaneda Tamayo,

Lexin Chen

et al.

Published: Nov. 24, 2023

Molecular similarity pervades much of our understanding and rationalization chemistry. This has become particularly evident in the current data-intensive era chemical research, with measures serving as backbone many Machine Learning (ML) supervised unsupervised procedures. Here, we present a discussion on role molecular drug design, space exploration, “art” generation, representations, more. We also discuss more recent topics similarity, like ability to efficiently compare large libraries.

Language: Английский

Citations

2
Chemoinformatic Characterization of NAPROC-13: A Database for Natural Product 13C NMR Dereplication DOI Creative Commons
Juan F. Avellaneda-Tamayo, Naicolette A. Agudo-Muñoz, Javier E. Sánchez-Galán

et al.

Journal of Natural Products, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly the discovery bioactive compounds. Structural elucidation new NPs entails significant cost and effort. On other hand, dereplication known compounds is crucial for early exclusion irrelevant in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural

Language: Английский

Citations

0