NPASS Compound

Natural Product: NPC611303

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 75 79 0 0 0 0 0 0 0 0999 V2000 -4.6398 6.4928 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 5.2412 0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 4.1569 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 4.2466 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 3.1680 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 1.9373 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 0.8769 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.2310 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 0.3871 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 0.7771 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -0.1350 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 0.3419 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -0.3720 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 0.0648 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8505 0.3688 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7150 0.5546 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 -0.7755 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1977 -2.0045 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 -0.7655 -1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 -2.0203 -2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -0.1606 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 1.1722 -2.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -1.4484 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 -1.8898 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -3.2177 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 -0.9635 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -1.3397 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -2.5793 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.4180 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -0.9577 1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -1.3864 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -0.9156 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0603 -1.1086 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2933 -0.3046 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -2.6006 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9497 -3.0017 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -3.3094 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3056 -4.6692 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 -2.8578 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -3.2063 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 1.8825 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 2.9617 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 2.8433 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 6.4192 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 6.7835 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 7.2989 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 5.1859 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 3.2396 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 1.8164 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -1.4310 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 1.2794 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1026 0.6051 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2835 1.4968 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 -0.2729 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4804 -0.5906 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 -1.9124 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2096 -0.1039 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4085 -2.2646 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -0.7187 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 1.3508 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -2.1888 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -3.8533 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -0.9386 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 -0.8595 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1293 0.7529 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 -0.6932 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4916 -0.3742 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1137 -2.7711 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6143 -3.8084 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -3.3535 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 -4.7575 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -3.4452 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 -2.4133 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 0.9844 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 3.2405 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 11 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 6 41 1 0 41 42 2 0 42 43 1 0 42 3 1 0 29 7 2 0 39 31 1 0 26 9 1 0 21 13 1 0 1 44 1 0 1 45 1 0 1 46 1 0 4 47 1 0 5 48 1 0 10 49 1 0 13 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 18 56 1 0 19 57 1 0 20 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 25 62 1 0 31 63 1 0 33 64 1 0 34 65 1 0 34 66 1 0 34 67 1 0 35 68 1 0 36 69 1 0 37 70 1 0 38 71 1 0 39 72 1 0 40 73 1 0 41 74 1 0 43 75 1 0 M END

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC611303 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	18270
0.1-0.2	27654
0.2-0.3	2875
0.3-0.4	552
0.4-0.5	293
0.5-0.6	140
0.6-0.7	47
0.7-0.8	0
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8553	High Similarity	NPC251417
0.85	High Similarity	NPC606657
0.8108	Intermediate Similarity	NPC271692
0.7895	Intermediate Similarity	NPC219904
0.7867	Intermediate Similarity	NPC46420
0.7838	Intermediate Similarity	NPC249281
0.7733	Intermediate Similarity	NPC158674
0.7468	Intermediate Similarity	NPC605784
0.725	Intermediate Similarity	NPC116458
0.725	Intermediate Similarity	NPC246943
0.716	Intermediate Similarity	NPC276377
0.7143	Intermediate Similarity	NPC289667
0.6835	Remote Similarity	NPC136042
0.675	Remote Similarity	NPC84362
0.675	Remote Similarity	NPC27640
0.6744	Remote Similarity	NPC150164
0.6707	Remote Similarity	NPC22832
0.6707	Remote Similarity	NPC120099
0.6667	Remote Similarity	NPC59534
0.6667	Remote Similarity	NPC186816
0.6629	Remote Similarity	NPC209296
0.6629	Remote Similarity	NPC72016
0.6629	Remote Similarity	NPC473327
0.6625	Remote Similarity	NPC297987
0.6625	Remote Similarity	NPC265530
0.6571	Remote Similarity	NPC270620
0.6543	Remote Similarity	NPC305811
0.6506	Remote Similarity	NPC21666
0.6444	Remote Similarity	NPC32641
0.6444	Remote Similarity	NPC256188
0.6444	Remote Similarity	NPC35119
0.6429	Remote Similarity	NPC223747
0.6341	Remote Similarity	NPC349108
0.631	Remote Similarity	NPC486578
0.6296	Remote Similarity	NPC127546
0.6296	Remote Similarity	NPC57625
0.6296	Remote Similarity	NPC19709
0.6296	Remote Similarity	NPC173637
0.6296	Remote Similarity	NPC317489
0.6296	Remote Similarity	NPC238376
0.6296	Remote Similarity	NPC223424
0.6296	Remote Similarity	NPC600591
0.6279	Remote Similarity	NPC265115
0.619	Remote Similarity	NPC60735
0.619	Remote Similarity	NPC26230
0.619	Remote Similarity	NPC285197
0.6173	Remote Similarity	NPC111929
0.6173	Remote Similarity	NPC320283
0.6173	Remote Similarity	NPC473043
0.6173	Remote Similarity	NPC331652
0.6173	Remote Similarity	NPC41121
0.6154	Remote Similarity	NPC483414
0.6118	Remote Similarity	NPC609478
0.6105	Remote Similarity	NPC14187
0.6098	Remote Similarity	NPC108831
0.6098	Remote Similarity	NPC182634
0.6044	Remote Similarity	NPC240306
0.6044	Remote Similarity	NPC64425
0.6022	Remote Similarity	NPC486577
0.598	Remote Similarity	NPC470719
0.5978	Remote Similarity	NPC483415
0.5977	Remote Similarity	NPC355481
0.5976	Remote Similarity	NPC135599
0.5976	Remote Similarity	NPC73855
0.5976	Remote Similarity	NPC113968
0.5976	Remote Similarity	NPC328940
0.5976	Remote Similarity	NPC277174
0.5976	Remote Similarity	NPC606877
0.5955	Remote Similarity	NPC480466
0.5914	Remote Similarity	NPC483416
0.5882	Remote Similarity	NPC472459
0.5859	Remote Similarity	NPC480441
0.5851	Remote Similarity	NPC142142
0.5843	Remote Similarity	NPC278419
0.5843	Remote Similarity	NPC179198
0.5833	Remote Similarity	NPC95090
0.5833	Remote Similarity	NPC27408
0.5824	Remote Similarity	NPC22062
0.5824	Remote Similarity	NPC473634
0.5824	Remote Similarity	NPC138811
0.5806	Remote Similarity	NPC470443
0.5783	Remote Similarity	NPC160515
0.5765	Remote Similarity	NPC181712
0.5714	Remote Similarity	NPC121703
0.57	Remote Similarity	NPC25523
0.5684	Remote Similarity	NPC5319
0.5667	Remote Similarity	NPC480463
0.5647	Remote Similarity	NPC64305
0.5644	Remote Similarity	NPC277532
0.5632	Remote Similarity	NPC488071
0.5631	Remote Similarity	NPC295625
0.5619	Remote Similarity	NPC470720
0.5568	Remote Similarity	NPC243930
0.5543	Remote Similarity	NPC267680
0.5532	Remote Similarity	NPC126784
0.5532	Remote Similarity	NPC241423
0.5529	Remote Similarity	NPC348541
0.5524	Remote Similarity	NPC470717
0.5517	Remote Similarity	NPC42773
0.5517	Remote Similarity	NPC45522
0.5506	Remote Similarity	NPC311830
0.5484	Remote Similarity	NPC293626
0.5479	Remote Similarity	NPC262094
0.5464	Remote Similarity	NPC476472
0.5464	Remote Similarity	NPC294815
0.5464	Remote Similarity	NPC16194
0.5455	Remote Similarity	NPC175107
0.5444	Remote Similarity	NPC203050
0.5444	Remote Similarity	NPC488072
0.5444	Remote Similarity	NPC225434
0.5437	Remote Similarity	NPC470716
0.5408	Remote Similarity	NPC470445
0.5402	Remote Similarity	NPC24043
0.5395	Remote Similarity	NPC25495
0.5392	Remote Similarity	NPC470715
0.5392	Remote Similarity	NPC164704
0.5376	Remote Similarity	NPC67105
0.5368	Remote Similarity	NPC153755
0.5341	Remote Similarity	NPC27942
0.5341	Remote Similarity	NPC325555
0.5341	Remote Similarity	NPC226304
0.5341	Remote Similarity	NPC599850
0.5333	Remote Similarity	NPC607707
0.5326	Remote Similarity	NPC487212
0.5319	Remote Similarity	NPC203259
0.5319	Remote Similarity	NPC33054
0.5319	Remote Similarity	NPC210073
0.5319	Remote Similarity	NPC176740
0.5319	Remote Similarity	NPC471725
0.5319	Remote Similarity	NPC134532
0.5319	Remote Similarity	NPC602582
0.5306	Remote Similarity	NPC475382
0.5287	Remote Similarity	NPC145038
0.5287	Remote Similarity	NPC56077
0.5287	Remote Similarity	NPC281131
0.5287	Remote Similarity	NPC253662
0.5287	Remote Similarity	NPC179950
0.5287	Remote Similarity	NPC277205
0.5287	Remote Similarity	NPC37919
0.5287	Remote Similarity	NPC88789
0.5287	Remote Similarity	NPC189142
0.5287	Remote Similarity	NPC77660
0.5287	Remote Similarity	NPC491374
0.5283	Remote Similarity	NPC198199
0.5278	Remote Similarity	NPC209550
0.5275	Remote Similarity	NPC190003
0.5275	Remote Similarity	NPC601586
0.5269	Remote Similarity	NPC609888
0.5263	Remote Similarity	NPC300943
0.5263	Remote Similarity	NPC200740
0.5263	Remote Similarity	NPC473571
0.5263	Remote Similarity	NPC110941
0.5229	Remote Similarity	NPC175429
0.5227	Remote Similarity	NPC488080
0.5227	Remote Similarity	NPC169977
0.5222	Remote Similarity	NPC101026
0.5222	Remote Similarity	NPC488077
0.5222	Remote Similarity	NPC601144
0.5222	Remote Similarity	NPC605067
0.5217	Remote Similarity	NPC116864
0.5217	Remote Similarity	NPC244776
0.5213	Remote Similarity	NPC173582
0.5213	Remote Similarity	NPC44931
0.5213	Remote Similarity	NPC265885
0.5213	Remote Similarity	NPC181465
0.5213	Remote Similarity	NPC215710
0.5213	Remote Similarity	NPC473438
0.5213	Remote Similarity	NPC227508
0.5213	Remote Similarity	NPC253788
0.5208	Remote Similarity	NPC46202
0.5204	Remote Similarity	NPC64755
0.52	Remote Similarity	NPC188871
0.5195	Remote Similarity	NPC236769
0.5195	Remote Similarity	NPC223579
0.5195	Remote Similarity	NPC206604
0.5172	Remote Similarity	NPC261866
0.5172	Remote Similarity	NPC39360
0.5172	Remote Similarity	NPC77672
0.5172	Remote Similarity	NPC133671
0.5172	Remote Similarity	NPC135391
0.5172	Remote Similarity	NPC29763
0.5172	Remote Similarity	NPC78263
0.5172	Remote Similarity	NPC210003
0.5172	Remote Similarity	NPC250069
0.5165	Remote Similarity	NPC209023
0.5158	Remote Similarity	NPC605592
0.5152	Remote Similarity	NPC195257
0.5152	Remote Similarity	NPC470447
0.5152	Remote Similarity	NPC473073
0.5152	Remote Similarity	NPC483412
0.5138	Remote Similarity	NPC120952
0.5138	Remote Similarity	NPC138990
0.5128	Remote Similarity	NPC78326
0.5114	Remote Similarity	NPC323593
0.5114	Remote Similarity	NPC203500
0.5109	Remote Similarity	NPC66087
0.5102	Remote Similarity	NPC473623
0.5067	Remote Similarity	NPC103904
0.5065	Remote Similarity	NPC82325

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC611303 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4662
0.1-0.2	4416
0.2-0.3	60
0.3-0.4	6
0.4-0.5	0
0.5-0.6	3
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6629	Remote Similarity	NPD7054	Phase 4
0.6129	Remote Similarity	NPD7251	Phase 2
0.6042	Remote Similarity	NPD7808	Phase 3
0.5684	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.5319	Remote Similarity	NPD6797	Phase 2
0.5098	Remote Similarity	NPD7472	Pre-clinical

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data