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reverse_ligq

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Tags:
bioinformatics
cheminformatics
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reverse-screening
chemberta
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Auto-converted to Parquet Duplicate
chem_comp_id
stringlengths
1
13
smiles
stringlengths
1
2.05k
⌀
inchikey
stringlengths
0
27
⌀
lig_idx
int64
0
997k
⌀
001
COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc3ccccc3)CCCc4cccnc4)(F)F
NBYCDVVSYOMFMS-VMPREFPWSA-N
0
002
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccccc1)CC(=O)NO
MWZOULASPWUGJJ-NFBUACBFSA-N
1
004
c1ccc(cc1)[C@@H](C(=O)O)N
ZGUNAGUHMKGQNY-ZETCQYMHSA-N
2
006
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C
KKTYZYHUPKXLPL-RIQJEONASA-N
3
009
CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@]3(CN(C(=O)N3)Cc4ccccc4)Cc5ccccc5)O
DCJGHBWTJFHQCR-UEHMVRIRSA-N
4
00A
c1cc(ccc1C(=O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)Cl
RVDNKWBGRIIRML-XNIJJKJLSA-N
5
00G
c1ccn(c1)CCOc2ccc3c(c2)cc[nH]3
NSZDJRLPCLOQAM-UHFFFAOYSA-N
6
00J
Cc1c(c2ccc(cc2o1)Oc3ccnc4c3ccc(c4)OCCN5CCOCC5)C(=O)NC
LGXVKMDGSIWEHL-UHFFFAOYSA-N
7
00K
c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCCN)[C@@H](C(=O)NC4CCCCC4)O)N
FYDHYBJQXIEOSE-HXFQDRMMSA-N
8
00L
[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(Cc4ccccc4)N
BCHJOEWNJFXZEK-DNHJLFCISA-N
9
00N
c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](c4nccs4)O)N
LWWRAASQNZOVDU-GSRZOBFVSA-N
10
00P
c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)N
PTMIAKQUJFKTNB-TVPLGVNVSA-N
11
00Q
[H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)N
FOIAKHMJUJAMDU-ANZJIFDASA-N
12
00R
c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N
RRUPLXTVXFHADQ-UHYCVJNDSA-N
13
010
c1ccc(cc1)CO
WVDDGKGOMKODPV-UHFFFAOYSA-N
14
011
C(CCCN)CCC(=O)O
XDOLZJYETYVRKV-UHFFFAOYSA-N
15
012
CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(c4)OC)O
MCBWJRZWLSXSBN-YTCPBCGMSA-N
16
014
c1c2c(cc(c1F)Cl)nc([nH]2)n3cc(cn3)C(=O)O
VOINEICHGDKMIS-UHFFFAOYSA-N
17
016
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C
KKTYZYHUPKXLPL-IUHSWKRHSA-N
18
017
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N
CJBJHOAVZSMMDJ-HEXNFIEUSA-N
19
018
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2
NGKHDSWSPXFWOE-UHFFFAOYSA-N
20
01A
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)Cl)O
JKZHFXZXNBMAGG-VXAHOBLNSA-N
21
01B
c1ccc(cc1)C[C@H]([C@@H](C(=O)O)O)N
LDSJMFGYNFIFRK-BDAKNGLRSA-N
22
01E
C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
DUBMDYQWHSIBPD-FBESYSLLSA-N
23
01F
CCOC(=O)O
CQDGTJPVBWZJAZ-UHFFFAOYSA-N
24
01G
C1COCCN1c2nc3c(n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC3=O)N
YYAPYNUGMUZNGD-WOUKDFQISA-N
25
01I
c1cc2c(cc(o2)C(=O)O)c3c1cc4cc(oc4c3)C(=O)O
IPFSIVVOJSEJOL-UHFFFAOYSA-N
26
01K
CC(=O)N[C@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)C(=O)N
YGZKIOPJGFQDSR-VLHHDIFDSA-N
27
01P
COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4
LNEPMZDEABTAPY-UHFFFAOYSA-N
28
020
c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F
RLLQMCBJNDRXGR-UHFFFAOYSA-N
29
022
Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N
YVPGZQLRPAGKLA-UHFFFAOYSA-N
30
023
C[C@@H]([C@@H](CCCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O
GHVMTHKJUAOZJP-CGTJXYLNSA-N
31
024
c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
RXDVFLTWXCTCEX-UHFFFAOYSA-N
32
027
Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C
VLOGKAVNBJBYON-UHFFFAOYSA-N
33
028
CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
IJEGNOYPWRBKAE-UHFFFAOYSA-N
34
02A
C1CN[C@@H]1C(=O)O
IADUEWIQBXOCDZ-VKHMYHEASA-N
35
02K
C1CCC(CC1)(C(=O)O)N
WOXWUZCRWJWTRT-UHFFFAOYSA-N
36
02Q
Cc1ccccc1CCC(=O)O
JIRKNEAMPYVPTD-UHFFFAOYSA-N
37
02Z
c1ccc(cc1)Nc2nc(c(s2)C(=O)N)N
NLHYHLPSUOFMHW-UHFFFAOYSA-N
38
031
COc1ccc(cc1)S(=O)(=O)[N@@](C[C@H]2CCC(=O)N2)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@@H]4C[C@@H]5CCO[C@@H]5C4)O
RPIALZPTIFOQGC-CXLNPQPMSA-N
39
032
CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F
GPXBXXGIAQBQNI-UHFFFAOYSA-N
40
033
CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
HJFONKSERLWIGE-DEOSSOPVSA-N
41
034
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cc([nH]5)C(=O)O
RYEIPXVNZXWZFN-UHFFFAOYSA-N
42
035
C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
OZYHUBGACYJJJF-LURJTMIESA-N
43
036
C(CC[C@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
OZYHUBGACYJJJF-ZCFIWIBFSA-N
44
038
CC(C)C[C@@H](C(=O)NC[C@](CCc1ccccc1)(C(=O)Nc2cccc(c2)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)c3[nH]nnn3)N
FZZOBXKGDCMGAL-NAJARDBOSA-N
45
039
COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4
UMMYTDJYDSTEMB-UHFFFAOYSA-N
46
03B
Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7)C(=O)O
IUXZRSUDCUOHPK-DIPNUNPCSA-N
47
03C
Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
KOCQZKPUMDARNV-UHFFFAOYSA-N
48
03F
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
MVGFIPNJBNBHNC-HVFXMTMESA-N
49
03G
CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Cl)C
ZKXLQCIOURANAD-UHFFFAOYSA-N
50
03H
CC(C)C[C@@H](C(=O)O)Cl
CBQBIPRPIHIKPW-YFKPBYRVSA-N
51
03I
C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O)NO)S(=O)(=O)C
GGIDQMXKOSYOHO-RUZDIDTESA-N
52
03K
c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
HGEJNHUGVPFHIF-UHFFFAOYSA-N
53
03L
c1ccc(c(c1)C(=O)NCc2c(cccc2Cl)Sc3ccc(cc3Cl)Cl)C(=O)O
HLWGMGIORMMWMJ-UHFFFAOYSA-N
54
03M
Cc1c(ccc2c1[nH]cc2/C=C\3/C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl
OEXMEVPQEPHTAQ-IDUWFGFVSA-N
55
03P
CC(C)(CC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F)O
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
56
03Q
c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F
XPUIECRALWERTL-UHFFFAOYSA-N
57
03S
CS(=O)(=O)O
AFVFQIVMOAPDHO-UHFFFAOYSA-N
58
03T
c1ccc2c(c1)cc(s2)S(=O)(=O)N
UZMQSZBTFGHLAH-UHFFFAOYSA-N
59
03U
CCC(=C(C#N)C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)O
IYKUBGQVTQQVJG-UHFFFAOYSA-N
60
03V
c1ccc2cc(ccc2c1)O
JWAZRIHNYRIHIV-UHFFFAOYSA-N
61
03W
C([C@H](C(O)O)O)O
MQVRLONNONYDJP-UWTATZPHSA-N
62
03X
CC1=C(C(=O)N(N1C)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
SBLMCLDRWJNEJK-UHFFFAOYSA-N
63
03Z
c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
SIHPQWGESUQLJI-UHFFFAOYSA-N
64
040
Cc1ccccc1C(=O)CC(=O)C(=O)O
AVVYWVLNDGDANA-UHFFFAOYSA-N
65
041
C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O
MQIMZDXIAHJKQP-UHFFFAOYSA-N
66
042
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
QMPAEYUADYAXIX-XFVKVHEMSA-N
67
043
c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O
DLBFPLZJXXVHIG-UHFFFAOYSA-N
68
044
CC1=C(C(=O)N(N1C[C@@H](C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC
OHLUERTUZNIQEE-GOSISDBHSA-N
69
046
CC(=O)Nc1cc(ncn1)Oc2ccc3c(c2)CCN3C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
VQLNKQZLPGLOSI-UHFFFAOYSA-N
70
047
Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4
MMIJMYOYKAKQPN-UHFFFAOYSA-N
71
049
CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O
JMHXNXJFBFTKHQ-BFHYXJOUSA-N
72
04A
c1ccc(cc1)CC(=O)Nc2nnc(s2)CCSCCc3nnc(s3)NC(=O)Cc4ccccc4
MDJIPXYRSZHCFS-UHFFFAOYSA-N
73
04C
C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3)O
SLVOSRJOLWNALP-QAKIEGLASA-N
74
04G
c1cc2c(cc1O)OC3=CC(=O)C=CC3=N2
HSSLDCABUXLXKM-UHFFFAOYSA-N
75
04K
CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C
PAJOHXKWGHBVDS-UHFFFAOYSA-N
76
04L
Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)/C=C/c5ccccc5
ZNIFXENZPBLKBE-FYWRMAATSA-N
77
04M
CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3
CMGIINZLEYERNR-UHFFFAOYSA-N
78
04R
C1CCc2c(c(nn2CC(=O)O)C(F)(F)F)C1
NOFFCWXIBYKMBU-UHFFFAOYSA-N
79
04T
CC(=O)Nc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C
JXZXJHWSQKISBZ-UHFFFAOYSA-N
80
04W
CCCCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)[N+](=O)[O-]
JVCSVSPXQNVWLW-UHFFFAOYSA-N
81
04Z
COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
WGWGFHMTAVZKKS-UHFFFAOYSA-N
82
051
c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC4CCC(CC4C(=O)O)C(=O)O
NYXJFBFDAFPUOG-UHFFFAOYSA-N
83
052
Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6
AKGWVDBXMHMMSD-UHFFFAOYSA-N
84
053
c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O
CNFSTRPHYZHTGV-UHFFFAOYSA-N
85
054
c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)N4C(=O)c5cscc5NC4=O
DKKCMDSCGHLOLY-UHFFFAOYSA-N
86
056
c1cc(cc(c1)C(=O)O)CSCc2ccc(cc2Cl)Cl
HGKCARZTNCHYIF-UHFFFAOYSA-N
87
057
CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3
XZRYCTLOGNCQDG-UHFFFAOYSA-N
88
058
c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)c4ccccc4F)Cl
IOOYKINARCKSEF-UHFFFAOYSA-N
89
059
CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O
CTQDLSDUHUFBQW-LEWJYISDSA-N
90
05B
c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2
QSDGMDKMSSYMKU-UHFFFAOYSA-N
91
05R
c1cc(c(cc1CC(=O)O)Cl)Cl
ZOUPGSMSNQLUNW-UHFFFAOYSA-N
92
05S
Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](CNCCC2)C)C(=O)N
DGOVAFNEOBXFEF-AWEZNQCLSA-N
93
062
c1ccc2c(c1)-c3c[n+](ccc3[C@]2(C(=O)N4CCC[C@H]4C(=O)NCc5cc(ccc5CN)Cl)O)[O-]
GVACNUIKZUGUGU-JYFHCDHNSA-N
94
063
C[C@]1(c2cc(c(cc2CCN1)OCCOCCNC(=O)[C@H](CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5
BOAJXEFAPWTSFX-FXASYPJLSA-N
95
064
CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(c(c3)Cl)\C=C\c4cccc(c4)C(=O)O
BYTNEISLBIENSA-MDZDMXLPSA-N
96
065
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5
HNEIRZJZTYYDES-VPZBFSRCSA-N
97
066
Cc1cc(cc2c1ncc(c2Nc3cccc(c3)OC)C(=O)N)S(=O)(=O)c4cccc(c4)C(=O)N(C)C
JFHROPTYMMSOLG-UHFFFAOYSA-N
98
067
c1cc(ccc1n2cc(nn2)C34C5=C6[Ru]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N
FNXBXKCBXINKKL-UHFFFAOYSA-N
99
End of preview. Expand in Data Studio

ReverseLigQ dataset (Hugging Face)

This repository contains the ReverseLigQ dataset files in a simplified layout designed to be loaded with a LigandStore/Representation interface (compound representations) plus organism-level auxiliary tables (ReverseLigQ metadata).

Directory layout 

compound_data/
  pdb_chembl/
    ligands.parquet
    reps/
      chemberta_zinc_base_768.dat
      chemberta_zinc_base_768.meta.json
      morgan_1024_r2.dat
      morgan_1024_r2.meta.json

merged_databases/
  binding_data_merged.parquet
  uncurated_binding_data.parquet
  ligs_smiles_merged.parquet

rev_ligq/
  fam_prot_dict.pkl
  ligand_lists.pkl
  ligs_fams_curated.pkl
  ligs_fams_possible.pkl
  prot_descriptions.pkl

Compound data (compound_data/pdb_chembl/)

ligands.parquet

Canonical ligand index table with a dense integer index (lig_idx) used to align all representations on disk.

Typical columns:

  • chem_comp_id: unified ligand ID (PDB CCD or ChEMBL)
  • smiles: canonical SMILES
  • inchikey: optional (may be missing)
  • lig_idx: dense index 0..N-1 (row order for the .dat matrices)

Representations (reps/)

Each representation is stored as:

  • <rep_name>.dat: memory-mapped matrix on disk
  • <rep_name>.meta.json: metadata (dtype, dim, packed_bits, etc.)

Available representations:

  • chemberta_zinc_base_768: ChemBERTa embeddings (dim=768), dense float matrix.
  • morgan_1024_r2: Morgan fingerprints (1024 bits, radius=2), stored with packed_bits=true.

Detailed binding data (merged_databases/)

Known binding data from PDB and ChEMBL.

Organism-specific tables (rev_ligq/)

These files provide organism-level ligand lists, Pfam-based protein families, and optional protein descriptions used to project ligand-level similarity hits into candidate protein targets.

  • ligand_lists.pkl: dict {organism_key (str): [chem_comp_id, ...]}
  • ligs_fams_curated.pkl: dict {chem_comp_id: [pfam_id, ...]} (curated evidence)
  • ligs_fams_possible.pkl: dict {chem_comp_id: [pfam_id, ...]} (possible/uncurated evidence)
  • fam_prot_dict.pkl: nested dict {organism_key: {pfam_id: [uniprot_id, ...]}}
  • prot_descriptions.pkl: protein descriptions (when available)

Organism keys

ReverseLigQ integrates multiple organisms, each identified by an integer key:

Key Organism
1 Bartonella bacilliformis
2 Klebsiella pneumoniae
3 Mycobacterium tuberculosis
4 Trypanosoma cruzi
5 Staphylococcus aureus RF122
6 Streptococcus uberis 0140J
7 Enterococcus faecium
8 Escherichia coli MG1655
9 Streptococcus agalactiae NEM316
10 Pseudomonas syringae
11 DENV (Dengue virus)
12 SARS-CoV-2
13 Homo sapiens

Citation

If you use these datasets, please cite:

Schottlender G, Prieto JM, Palumbo MC, Castello FA, Serral F, Sosa EJ, Turjanski AG, Martí MA and Fernández Do Porto D (2022). From drugs to targets: Reverse engineering the virtual screening process on a proteomic scale. Front. Drug. Discov. 2:969983. doi: 10.3389/fddsv.2022.969983

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