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

Alex M Clark; Malabika Sarker; Sean Ekins

doi:10.1186/s13321-014-0038-2

Journal of Cheminformatics

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
Molecule	Name	Published target and reference	Top target with similarity search	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 4^th)	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 2^ndand 3^rd)	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)