NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	131.09
Volume:	138.273
LogP:	-1.726
LogD:	0.125
LogS:	-0.87
# Rotatable Bonds:	3
TPSA:	63.32
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.584
Synthetic Accessibility Score:	2.816
Fsp3:	0.833
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.503
MDCK Permeability:	0.004065780900418758
Pgp-inhibitor:	0.001
Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.014
20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.882
Plasma Protein Binding (PPB):	13.378993034362793%
Volume Distribution (VD):	0.498
Pgp-substrate:	81.90734100341797%

ADMET: Metabolism

CYP1A2-inhibitor:	0.026
CYP1A2-substrate:	0.072
CYP2C19-inhibitor:	0.054
CYP2C19-substrate:	0.199
CYP2C9-inhibitor:	0.018
CYP2C9-substrate:	0.341
CYP2D6-inhibitor:	0.171
CYP2D6-substrate:	0.224
CYP3A4-inhibitor:	0.02
CYP3A4-substrate:	0.095

ADMET: Excretion

Clearance (CL):	9.481
Half-life (T1/2):	0.697

ADMET: Toxicity

hERG Blockers:	0.018
Human Hepatotoxicity (H-HT):	0.164
Drug-inuced Liver Injury (DILI):	0.02
AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.76
Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.189
Carcinogencity:	0.053
Eye Corrosion:	0.218
Eye Irritation:	0.335
Respiratory Toxicity:	0.69

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC43204

Natural Product ID:	NPC43204
*Common Name:**	(2R)-2-Amino-3-Methylpentanoic Acid
IUPAC Name:	(2R)-2-amino-3-methylpentanoic acid
Synonyms:
Standard InCHIKey:	AGPKZVBTJJNPAG-BRJRFNKRSA-N
Standard InCHI:	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m1/s1
SMILES:	CCC(C)[C@H](C(=O)O)N
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1867019
PubChem CID:	11051686
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0000060] Alpha amino acids and derivatives [CHEMONTID:0004330] Isoleucine and derivatives

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25749794]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ 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	NP ID	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

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	16833.6	nM	PMID[567405]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	237.8	nM	PMID[567404]
NPT2	Others	Unspecified		Potency	n.a.	1188.3	nM	PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC43204 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	21612
0.2-0.3	16633
0.3-0.4	3351
0.4-0.5	563
0.5-0.6	192
0.6-0.7	103
0.7-0.8	34
0.8-0.85	14
0.85-0.9	3
0.9-0.95	2
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC84636
1.0	High Similarity	NPC174246
1.0	High Similarity	NPC226027
0.9565	High Similarity	NPC162620
0.9565	High Similarity	NPC245027
0.9565	High Similarity	NPC62045
0.9111	High Similarity	NPC118459
0.9111	High Similarity	NPC327698
0.8889	High Similarity	NPC325097
0.8889	High Similarity	NPC126925
0.8889	High Similarity	NPC132307
0.8491	Intermediate Similarity	NPC190385
0.8333	Intermediate Similarity	NPC316826
0.8333	Intermediate Similarity	NPC317143
0.8302	Intermediate Similarity	NPC318260
0.8222	Intermediate Similarity	NPC168375
0.8222	Intermediate Similarity	NPC326992
0.8222	Intermediate Similarity	NPC121517
0.8182	Intermediate Similarity	NPC329564
0.8182	Intermediate Similarity	NPC327170
0.8163	Intermediate Similarity	NPC93081
0.8163	Intermediate Similarity	NPC140872
0.8	Intermediate Similarity	NPC324825
0.8	Intermediate Similarity	NPC316231
0.8	Intermediate Similarity	NPC112890
0.8	Intermediate Similarity	NPC321468
0.8	Intermediate Similarity	NPC327748
0.7963	Intermediate Similarity	NPC317147
0.7872	Intermediate Similarity	NPC167986
0.7872	Intermediate Similarity	NPC291186
0.7843	Intermediate Similarity	NPC273330
0.7843	Intermediate Similarity	NPC137958
0.7692	Intermediate Similarity	NPC322946
0.7647	Intermediate Similarity	NPC328378
0.7593	Intermediate Similarity	NPC2801
0.7551	Intermediate Similarity	NPC329263
0.7547	Intermediate Similarity	NPC197087
0.7547	Intermediate Similarity	NPC190184
0.75	Intermediate Similarity	NPC276294
0.7455	Intermediate Similarity	NPC38463
0.7447	Intermediate Similarity	NPC53449
0.7447	Intermediate Similarity	NPC66043
0.7407	Intermediate Similarity	NPC321118
0.7407	Intermediate Similarity	NPC316889
0.7407	Intermediate Similarity	NPC279661
0.7407	Intermediate Similarity	NPC183845
0.7358	Intermediate Similarity	NPC155512
0.7347	Intermediate Similarity	NPC323974
0.7333	Intermediate Similarity	NPC272614
0.7333	Intermediate Similarity	NPC21290
0.7333	Intermediate Similarity	NPC116709
0.7321	Intermediate Similarity	NPC278209
0.7193	Intermediate Similarity	NPC176164
0.7193	Intermediate Similarity	NPC189301
0.7143	Intermediate Similarity	NPC325985
0.7097	Intermediate Similarity	NPC188231
0.7097	Intermediate Similarity	NPC222327
0.7069	Intermediate Similarity	NPC254541
0.7059	Intermediate Similarity	NPC136476
0.7059	Intermediate Similarity	NPC49952
0.7021	Intermediate Similarity	NPC18188
0.7	Intermediate Similarity	NPC198301
0.6981	Remote Similarity	NPC270805
0.6981	Remote Similarity	NPC152451
0.6981	Remote Similarity	NPC170739
0.6981	Remote Similarity	NPC193989
0.6981	Remote Similarity	NPC93888
0.6964	Remote Similarity	NPC322573
0.6957	Remote Similarity	NPC9294
0.6923	Remote Similarity	NPC101249
0.6923	Remote Similarity	NPC136159
0.6897	Remote Similarity	NPC319279
0.6897	Remote Similarity	NPC11433
0.6897	Remote Similarity	NPC302003
0.6897	Remote Similarity	NPC245346
0.6875	Remote Similarity	NPC15864
0.6863	Remote Similarity	NPC208793
0.6863	Remote Similarity	NPC285322
0.6852	Remote Similarity	NPC315977
0.6809	Remote Similarity	NPC63621
0.6792	Remote Similarity	NPC153370
0.678	Remote Similarity	NPC268927
0.678	Remote Similarity	NPC276928
0.678	Remote Similarity	NPC64250
0.678	Remote Similarity	NPC320598
0.678	Remote Similarity	NPC321536
0.6735	Remote Similarity	NPC237525
0.6735	Remote Similarity	NPC326212
0.6731	Remote Similarity	NPC297220
0.6731	Remote Similarity	NPC309658
0.6667	Remote Similarity	NPC68974
0.6667	Remote Similarity	NPC143722
0.6607	Remote Similarity	NPC263065
0.6607	Remote Similarity	NPC189178
0.6607	Remote Similarity	NPC317815
0.6604	Remote Similarity	NPC204364
0.6567	Remote Similarity	NPC315897
0.6557	Remote Similarity	NPC118429
0.6545	Remote Similarity	NPC125736
0.6545	Remote Similarity	NPC50457
0.6508	Remote Similarity	NPC50047
0.6444	Remote Similarity	NPC280532
0.6429	Remote Similarity	NPC200550
0.6429	Remote Similarity	NPC155156
0.6415	Remote Similarity	NPC198196
0.6415	Remote Similarity	NPC185755
0.6415	Remote Similarity	NPC213876
0.6379	Remote Similarity	NPC102815
0.6377	Remote Similarity	NPC327272
0.6364	Remote Similarity	NPC472579
0.6349	Remote Similarity	NPC106216
0.6349	Remote Similarity	NPC103130
0.6349	Remote Similarity	NPC88898
0.6349	Remote Similarity	NPC226453
0.6349	Remote Similarity	NPC289691
0.6308	Remote Similarity	NPC314221
0.6308	Remote Similarity	NPC60424
0.6296	Remote Similarity	NPC181588
0.6275	Remote Similarity	NPC226265
0.6275	Remote Similarity	NPC326808
0.6275	Remote Similarity	NPC219143
0.6275	Remote Similarity	NPC254482
0.6275	Remote Similarity	NPC110533
0.6275	Remote Similarity	NPC317691
0.625	Remote Similarity	NPC174304
0.625	Remote Similarity	NPC325597
0.625	Remote Similarity	NPC278881
0.6232	Remote Similarity	NPC476248
0.6207	Remote Similarity	NPC60672
0.6207	Remote Similarity	NPC322091
0.62	Remote Similarity	NPC3531
0.6182	Remote Similarity	NPC327542
0.6154	Remote Similarity	NPC325534
0.6154	Remote Similarity	NPC470108
0.6154	Remote Similarity	NPC327985
0.614	Remote Similarity	NPC29950
0.614	Remote Similarity	NPC19576
0.6122	Remote Similarity	NPC252843
0.6119	Remote Similarity	NPC322274
0.6119	Remote Similarity	NPC133183
0.6102	Remote Similarity	NPC327831
0.6061	Remote Similarity	NPC221764
0.6061	Remote Similarity	NPC470109
0.6061	Remote Similarity	NPC135539
0.6061	Remote Similarity	NPC118524
0.6061	Remote Similarity	NPC196359
0.6061	Remote Similarity	NPC78312
0.6032	Remote Similarity	NPC302188
0.6	Remote Similarity	NPC104195
0.6	Remote Similarity	NPC122768
0.6	Remote Similarity	NPC174368
0.6	Remote Similarity	NPC38930
0.6	Remote Similarity	NPC151140
0.6	Remote Similarity	NPC325454
0.6	Remote Similarity	NPC61066
0.597	Remote Similarity	NPC470110
0.597	Remote Similarity	NPC107224
0.597	Remote Similarity	NPC319046
0.5965	Remote Similarity	NPC114990
0.5962	Remote Similarity	NPC325452
0.5962	Remote Similarity	NPC248763
0.5957	Remote Similarity	NPC114517
0.5926	Remote Similarity	NPC191136
0.5909	Remote Similarity	NPC287693
0.5893	Remote Similarity	NPC227850
0.5882	Remote Similarity	NPC126779
0.5882	Remote Similarity	NPC327250
0.5873	Remote Similarity	NPC321419
0.5873	Remote Similarity	NPC177191
0.5849	Remote Similarity	NPC107645
0.5846	Remote Similarity	NPC315744
0.5818	Remote Similarity	NPC228932
0.5797	Remote Similarity	NPC478256
0.5789	Remote Similarity	NPC17244
0.5789	Remote Similarity	NPC286989
0.5778	Remote Similarity	NPC126681
0.5769	Remote Similarity	NPC240109
0.5763	Remote Similarity	NPC329495
0.5763	Remote Similarity	NPC8488
0.5763	Remote Similarity	NPC333075
0.5763	Remote Similarity	NPC274499
0.5714	Remote Similarity	NPC316168
0.5714	Remote Similarity	NPC328457
0.5714	Remote Similarity	NPC118187
0.5696	Remote Similarity	NPC69374
0.5696	Remote Similarity	NPC90476
0.5692	Remote Similarity	NPC327252
0.569	Remote Similarity	NPC319175
0.569	Remote Similarity	NPC327239
0.5667	Remote Similarity	NPC145235
0.5658	Remote Similarity	NPC314466
0.5641	Remote Similarity	NPC320936
0.5634	Remote Similarity	NPC185084
0.5625	Remote Similarity	NPC175342
0.5614	Remote Similarity	NPC193872
0.5614	Remote Similarity	NPC318523

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC43204 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	4982
0.2-0.3	2928
0.3-0.4	720
0.4-0.5	221
0.5-0.6	75
0.6-0.7	46
0.7-0.8	22
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9017	Approved
0.9565	High Similarity	NPD9018	Approved
0.8889	High Similarity	NPD8798	Approved
0.8491	Intermediate Similarity	NPD9023	Clinical (unspecified phase)
0.8367	Intermediate Similarity	NPD9016	Clinical (unspecified phase)
0.8163	Intermediate Similarity	NPD8809	Approved
0.8163	Intermediate Similarity	NPD8808	Approved
0.8	Intermediate Similarity	NPD9044	Approved
0.7872	Intermediate Similarity	NPD8804	Approved
0.7872	Intermediate Similarity	NPD8805	Approved
0.7843	Intermediate Similarity	NPD8871	Approved
0.7843	Intermediate Similarity	NPD8872	Phase 3
0.7755	Intermediate Similarity	NPD8801	Approved
0.7692	Intermediate Similarity	NPD9441	Phase 2
0.7647	Intermediate Similarity	NPD8946	Approved
0.7647	Intermediate Similarity	NPD8947	Approved
0.76	Intermediate Similarity	NPD8850	Approved
0.7547	Intermediate Similarity	NPD8785	Approved
0.7547	Intermediate Similarity	NPD8851	Phase 1
0.7455	Intermediate Similarity	NPD8980	Approved
0.7455	Intermediate Similarity	NPD8981	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD8979	Approved
0.7455	Intermediate Similarity	NPD9454	Approved
0.7347	Intermediate Similarity	NPD9019	Approved
0.7333	Intermediate Similarity	NPD8210	Phase 3
0.7333	Intermediate Similarity	NPD8211	Approved
0.7288	Intermediate Similarity	NPD9676	Phase 3
0.7193	Intermediate Similarity	NPD9433	Approved
0.7097	Intermediate Similarity	NPD9421	Phase 1
0.7021	Intermediate Similarity	NPD8623	Phase 1
0.6981	Remote Similarity	NPD9021	Approved
0.6981	Remote Similarity	NPD8803	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD8802	Approved
0.6981	Remote Similarity	NPD8624	Approved
0.6923	Remote Similarity	NPD8867	Approved
0.6923	Remote Similarity	NPD8866	Approved
0.6897	Remote Similarity	NPD9438	Approved
0.6897	Remote Similarity	NPD8865	Approved
0.6897	Remote Similarity	NPD9439	Approved
0.6863	Remote Similarity	NPD8610	Approved
0.6792	Remote Similarity	NPD8614	Approved
0.6667	Remote Similarity	NPD9201	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8971	Approved
0.6607	Remote Similarity	NPD9204	Approved
0.6607	Remote Similarity	NPD9205	Approved
0.6567	Remote Similarity	NPD1825	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD9014	Approved
0.6471	Remote Similarity	NPD9217	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD9020	Approved
0.6415	Remote Similarity	NPD8982	Approved
0.6377	Remote Similarity	NPD632	Discontinued
0.6349	Remote Similarity	NPD9045	Approved
0.6349	Remote Similarity	NPD9046	Phase 3
0.6349	Remote Similarity	NPD9047	Approved
0.6349	Remote Similarity	NPD9048	Approved
0.6324	Remote Similarity	NPD1147	Phase 2
0.6316	Remote Similarity	NPD8849	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD9231	Phase 3
0.6308	Remote Similarity	NPD886	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD1429	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD9233	Phase 3
0.6308	Remote Similarity	NPD9232	Phase 2
0.6296	Remote Similarity	NPD8810	Clinical (unspecified phase)
0.6296	Remote Similarity	NPD8972	Approved
0.6296	Remote Similarity	NPD8973	Approved
0.6275	Remote Similarity	NPD8215	Approved
0.6275	Remote Similarity	NPD8609	Approved
0.6275	Remote Similarity	NPD8214	Approved
0.6275	Remote Similarity	NPD8217	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD8216	Approved
0.625	Remote Similarity	NPD9212	Clinical (unspecified phase)
0.625	Remote Similarity	NPD348	Approved
0.6212	Remote Similarity	NPD9451	Clinical (unspecified phase)
0.62	Remote Similarity	NPD77	Approved
0.62	Remote Similarity	NPD9450	Approved
0.6182	Remote Similarity	NPD8873	Approved
0.6154	Remote Similarity	NPD8952	Approved
0.614	Remote Similarity	NPD8846	Approved
0.614	Remote Similarity	NPD8847	Approved
0.614	Remote Similarity	NPD61	Approved
0.6078	Remote Similarity	NPD9635	Discontinued
0.6061	Remote Similarity	NPD8868	Approved
0.6061	Remote Similarity	NPD375	Phase 2
0.6032	Remote Similarity	NPD9656	Approved
0.6027	Remote Similarity	NPD617	Approved
0.597	Remote Similarity	NPD337	Discontinued
0.597	Remote Similarity	NPD4241	Registered
0.5965	Remote Similarity	NPD9025	Approved
0.5942	Remote Similarity	NPD2262	Clinical (unspecified phase)
0.5921	Remote Similarity	NPD7643	Phase 1
0.5882	Remote Similarity	NPD4242	Approved
0.5857	Remote Similarity	NPD6944	Clinical (unspecified phase)
0.5821	Remote Similarity	NPD2263	Discontinued
0.5821	Remote Similarity	NPD8842	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD9230	Discontinued
0.5781	Remote Similarity	NPD574	Approved
0.5778	Remote Similarity	NPD7371	Approved
0.5775	Remote Similarity	NPD9109	Discontinued
0.5714	Remote Similarity	NPD8208	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD9447	Approved
0.5714	Remote Similarity	NPD8209	Phase 2
0.5692	Remote Similarity	NPD575	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD630	Approved
0.5667	Remote Similarity	NPD631	Approved
0.5652	Remote Similarity	NPD3724	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD3733	Clinical (unspecified phase)
0.5636	Remote Similarity	NPD9658	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD9214	Phase 3
0.5614	Remote Similarity	NPD9213	Approved
0.5606	Remote Similarity	NPD1151	Approved

Bioactivity similarity: Similar Natural Products in NPASS

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