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

Table 1 Size of individual data sets prior and after processing

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]

ISSN: 1758-2946