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. Author manuscript; available in PMC: 2017 May 19.
Published in final edited form as: ChemMedChem. 2015 Feb 10;10(3):490–497. doi: 10.1002/cmdc.201500028

Table 1.

<w=2>Antifolate agents in clinical trial/use investigated in this study ranked by docking score.

Entry Name 2D-representation Targets[a] Score Poses[b]
1 Lometrexol graphic file with name nihms856786t1.jpg GARFT −173.4 10
2 Pemetrexed graphic file with name nihms856786t2.jpg TS, DHFR, GARFT −168.2 10
3 AG2034 graphic file with name nihms856786t3.jpg GARFT −166.7   9
4 Nolatrexed graphic file with name nihms856786t4.jpg TS −165.6   7
5 Raltitrexed graphic file with name nihms856786t5.jpg TS −161.4 10
6 Methotrexate graphic file with name nihms856786t6.jpg DHFR, TS, GARFT, AICARF −152.9 10
7 Talotrexin graphic file with name nihms856786t7.jpg TS, DHFR −89.3   8
8 Plevitrexed graphic file with name nihms856786t8.jpg TS −44.7   7
9 Edatrexate graphic file with name nihms856786t9.jpg DHFR −43.7   6
10 Pralatrexate graphic file with name nihms856786t10.jpg TS, DHFR −36.2   6
11 Trimetrexate graphic file with name nihms856786t11.jpg DHFR −22.6   7
12 Piritrexim graphic file with name nihms856786t12.jpg DHFR −12.7   5
13 1843U89 graphic file with name nihms856786t13.jpg TS −5.78   6
[a]

Abbreviations: AICARF: aminoimidazole carboxamide ribonucleotide formyltransferase; DHFR: dihydrofolate reductase; GARFT: glycinamide ribonucleotide formyltransferase; TS: thymidylate synthase.

[b]

Number of similar poses (RMSD<1.2 Å) in the top-ten scoring poses.