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Table 1 Size of individual data sets prior and after processing

From: NaPLeS: a natural products likeness scorer—web application and database

Database Number of parsed molecules Number of unique molecules Origin of molecules Link/references
UEFS 503 478 Generalist http://zinc.docking.org/catalogs/uefsnp
HIT 530 477 Plants http://zinc.docking.org/catalogs/hitnp [11]
SANCDB 623 592 Plants https://sancdb.rubi.ru.ac.za [9]
AfroDB 944 874 Plants http://zinc.docking.org/catalogs/afronp [8]
Sellec Chem NP 1590 1411 Generalist https://www.selleckchem.com/screening/natural-product-library.html [15]
NPACT 1572 1452 Plants http://crdd.osdd.net/raghava/npact [12]
ChEMBL NP 1899 1328 Generalist https://www.ebi.ac.uk/chembl [4]
NuBBE 2215 2022 Plants, Insects https://nubbe.iq.unesp.br/portal/nubbe-search.html [10]
StreptomeDB 2443 2320 Bacteria http://zinc.docking.org/catalogs/streptome [13]
PubChem NP 2938 2813 Generalist https://pubchem.ncbi.nlm.nih.gov [5]
NANPDB 6840 3912 Generalist http://african-compounds.org/nanpdb/ [20]
ChEBI NP 16223 15074 Generalist https://www.ebi.ac.uk/chebi [3]
NPAtlas 20036 18909 Bacteria, Fungi https://www.npatlas.org [7]
TCMDB 58388 50910 Plants http://tcm.cmu.edu.tw [6]
InterBioScreen NP 67910 66789 Generalist https://www.ibscreen.com/screening-compounds-download [16]
Manually curated dataset 77651 74368 Generalist [2]
ZINC NP 85201 67320 Generalist https://zinc15.docking.org/substances/subsets/natural-products
UNPD (via ISDB) 213206 157089 Generalist http://oolonek.github.io/ISDB [14]
Super Natural II (not in the training set) 84554 59121 Generalist bioinf-applied.charite.de/supernatural_new [17]