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Table 1 20 compounds used to evaluate the app and target and predictions

From: New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

Molecule Name Published target and reference Top target with similarity search Bayesian target Bayesian target
Prediction with vers. 1 data (Bayesian-derived scores) Prediction with vers. 2 data (Bayesian-derived scores)
Mathew cpd 1 Rv2150c FtsZ* [59] InhA Rv3790 DprE1 (0.35) Rv3423c Alr (0.57) Rv0206c MmpL3 (0.25) Rv3791 DprE2 (0.09) Rv3790 DprE1 (0.16) Rv0005 GyrB (0.03) Rv3423c Alr (0.56) Rv0206c MmpL3 (0.01)
Khan C-1 ATP synthase [60] FabH Rv1885c (0.002) Rv2150c FtsZ (0.08) Rv2150c FtsZ (0.07)
Khan C-2 ATP synthase [60] KasB Rv2150c FtsZ (0.06) Rv3423c Alr (0.11) Rv2150c FtsZ (0.04) Rv3423c Alr (0.01)
Khan C-3 ATP synthase [60] KasB Rv2150c FtsZ (0.09) Rv3423c Alr (0.08) Rv2150c FtsZ (0.07) Rv3423c Alr (0.06)
Khan C-4 ATP synthase [60] InhA Rv1885c (0.25) Rv3790 DprE1 (0.24) Rv1885c (0.24) Rv3791 DprE2 (0.15) Rv3790 DprE1 (0.08)
Khan C-5 ATP synthase [60] KasB Rv2150c FtsZ (0.14) Rv2150c FtsZ (0.12)
Khan C-6 ATP synthase [60] KasB Rv2150c FtsZ (0.09) Rv2150c FtsZ (0.08)
Vasudevan CymA Rv 3596c ClpC1* [61] PtpB Rv2150c FtsZ (0.009) Rv2155c MurD (0.006) Rv2964 PurU (0.006) Rv2150c FtsZ (0.01) Rv2155c MurD (0.007) Rv2964 PurU (0.007)
Vasudevan CymA1 Rv 3596c ClpC1* [61] PtpB Rv2150c FtsZ (0.08) Rv2150c FtsZ (0.08)
Gao Domiphen Rv 3582c IspD [62] InhA Rv2150c FtsZ (0.17) Rv1484 InhA (0.29) Rv3423c Alr (0.33) Rv0129c FbpC (1) Rv3794 EmbA (0.16) Rv2150c FtsZ (0.15) Rv2780 Ald (0.35) Rv3791 DprE2 (0.008) Rv3790 DprE1 (0.03) Rv1484 InhA (0.17) Rv3423c Alr (0.34) Rv0129c FbpC (1) Rv3794 EmbA (0.15)
Kale cpd 23 Rv0005 GyrB* [63] AroD (GyrB 4th) Rv2150c FtsZ (0.59) Rv3423c Alr (0.04) Rv3248c SahH (0.02) Rv2150c FtsZ (0.53) Rv3791 DprE2 (0.06) Rv3790 DprE1 (0.13) Rv0005 GyrB (0.19) Rv3800c Pks13 (0.02) Rv3248c SahH (0.001)
Pauli zinc 09137707 Rv1484 InhA* [64] InhA Rv2150c FtsZ (0.44) Rv3790 DprE1 (0.13) Rv1484 InhA (0.37) Rv3423c Alr (0.18) Rv2150c FtsZ (0.39) Rv2780 Ald (0.46) Rv3791 DprE2 (0.03) Rv3790 DprE1 (0.15) Rv1484 InhA (0.009) Rv0005 GyrB (0.11) Rv3423c Alr (0.14) Rv3800c Pks13 (0.09)
Pauli zinc 12509636 Rv1484 InhA* [64] Kas B (InhA 2ndand 3rd) No prediction Rv3791 DprE2 (0.009)
Pauli zinc 02931014 InhA Rv2150c FtsZ (0.31) Rv2150c FtsZ (0.27), Rv2780 Ald (0.55), Rv3790 DprE1 (0.03), Rv0005 GyrB (0.04)
Pauli zinc 02931014 Rv1484 InhA* [64] InhA Rv2150c FtsZ (0.31) Rv2150c FtsZ (0.27) Rv2780 Ald (0.55) Rv3790 DprE1 (0.03) Rv0005 GyrB (0.04)
Wang cpd 4 Acetohydroxyacid synthase [65] InhA Rv1885c (0.07) Rv2155c MurD (0.11) Rv2964 PurU (0.11) Rv3790 DprE1 (0.09) Rv1484 InhA (1) Rv1885c (0.07) Rv2155c MurD (0.11) Rv2964 PurU (0.11) Rv3790 DprE1 (0.03) Rv3791 DprE2 (0.16) Rv1484 InhA (1)
Wang cpd 5 Acetohydroxyacid synthase [65] Dxs1 Rv2150c FtsZ (0.4) Rv2150c FtsZ (0.3) Rv3790 DprE1 (0.05)
Wang cpd 7 Acetohydroxyacid synthase [65] AroD Rv2150c FtsZ (0.36) Rv2155c MurD (0.03) Rv2964 PurU (0.03) Rv3790 DprE1 (0.09) Rv2150c FtsZ (0.32) Rv2155c MurD (0.03) Rv2964 PurU (0.03) Rv3790 DprE1 (0.12) Rv3791 DprE2 (0.11)
Wang cpd 15 Acetohydroxyacid synthase [65] Rv1885c Rv1885c (1), Rv3790 DprE1 (0.18) Rv1885c (1), Rv3790 DprE1 (0.18), Rv3790 DprE1 (0.11)
Li cpd 4 Rv0548cMenB [66] Glf Rv1885c (0.26) Rv2150c FtsZ (0.13) Rv1885c (0.26) Rv2150c FtsZ (0.13) Rv2780 Ald (0.06)
Li cpd 5 Rv0548cMenB [66] Glf Rv1885c (0.22) Rv2150c FtsZ (0.13) Rv2155c MurD (0.06) Rv2964 PurU (0.06) Rv1885c (0.22) Rv2150c FtsZ (0.13) Rv2780 Ald (0.07) Rv2155c MurD (0.06) Rv2964 PurU (0.06)
  1. (*targets in TB mobile version 2.0, Targets in Bold are correctly predicted based on published data).
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