Treffer: MetAP DB and Metal-FP: a database and fingerprint framework for advancing metal-based drug discovery.
Title:
MetAP DB and Metal-FP: a database and fingerprint framework for advancing metal-based drug discovery.
Authors:
López-López E; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico. elopez.lopez@cinvestav.mx.; Department of Chemistry and Graduate Program in Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute, Section 14-740, 07000, Mexico City, Mexico. elopez.lopez@cinvestav.mx., Medina-Franco JL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico. medinajl@unam.mx.
Source:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2025 Dec 03; Vol. 40 (1), pp. 8. Date of Electronic Publication: 2025 Dec 03.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Imprint Name(s):
Publication: Amsterdam : Springer
Original Publication: Leiden, The Netherlands : ESCOM, [c1987-
Original Publication: Leiden, The Netherlands : ESCOM, [c1987-
MeSH Terms:
References:
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Grant Information:
IG200124 Programa de Apoyo a Proyectos de Investigación e Innovación Tecnológica (PAPIIT)
Contributed Indexing:
Keywords: Chemical space; Chemoinformatics; Database; Metallodrugs; Molecular representation; Molecular similarity; Virtual screening
Substance Nomenclature:
0 (Metals)
Entry Date(s):
Date Created: 20251202 Date Completed: 20251203 Latest Revision: 20251202
Update Code:
20251203
DOI:
10.1007/s10822-025-00714-0
PMID:
41331400
Database:
MEDLINE
Weitere Informationen
Metal-based drugs have historically been used for different therapeutic and diagnostic applications. The need to advance metal-based drugs and drug candidates has contributed to the development of computational strategies to handle metal-containing chemical structures for drug discovery applications. However, most of them have limitations related to their computational cost, scalability, capacity to be used in different chemical contexts, and data accessibility. This study introduces the first open-access metal-based approved drug database (MetAP DB) with FDA-approved drugs across various therapeutic applications and clinical diagnostic outcomes. It also introduces the first versions of molecular metal-based fingerprints (Metal-FP) representations proposed as a general protocol for representing metal-based compounds. The proposed fingerprints encode chemical data related to the presence of metals, their valence and oxidation states, the presence of specific functional groups, and the atom connectivity of metal-based compounds. The fingerprints Metal-FP2 and Metal-FP3 showed highlighting the effectiveness in differentiating metal-based compounds according to distance metrics, data visualizations, random forest, and logistic regression algorithms.
(© 2025. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)
Declarations. Conflict of interest: The authors declare no competing financial interest.