ライフサイエンスコーパス: ligand efficiency

1 i) particles bearing a control ligand (i.e., ligand efficiency).

2 amilies of human bromodomains with favorable ligand efficiency.

3 nanomolar compounds, thereby preserving the ligand efficiency.

4 id potency improvements with minimal loss of ligand efficiency.

5 to 200 nM while simultaneously improving the ligand efficiency.

6 confirms binding of six molecules with high ligand efficiency.

7 vity and cytotoxicity profiles with suitable ligand efficiency.

8 with good solubility, PARP selectivity, and ligand efficiency.

9 erminal domain) bromodomain family with good ligand efficiency.

10 zation into a low nanomolar series with good ligand efficiency.

11 for Hsp90, excellent cell potency, and good ligand efficiency.

12 and rigidization led to fragments with high ligand efficiencies.

13 velopable leads for drug discovery with high ligand efficiencies.

14 scaffolds and are characterized by very high ligand efficiency (0.3-0.5 kcal/mol per heavy atom).

15 sulted in six chemotypes with very favorable ligand efficiency (0.45-0.50 kcal/mol per non-hydrogen a

16 the series an attractive lead (antibacterial ligand efficiency (ALE)>0.4).

17 The compounds have excellent ligand efficiencies and show a remarkable diversity of b

18 show that 4c displays a significantly better ligand efficiency and a shorter synthetic route over pre

19 ve submicromolar pyrazolopyridines with good ligand efficiency and appropriate CHK1-mediated cellular

20 ease in potency while maintaining reasonable ligand efficiency and gaining much improved selectivity

21 Some of the compounds showed ligand efficiency and lipophilic efficiency (LipE) value

22 l detection methods yield hits with superior ligand efficiency and lipophilicity indices than do X-ra

23 old improvement in potency while maintaining ligand efficiency and properties predictive of good perm

24 rsible covalent inhibitor that exhibits high ligand efficiency and selectivity for MSK/RSK-family kin

25 tify electrophilic fragments with sufficient ligand efficiency and selectivity to serve as starting p

26 f derivatives with nanomolar potencies, good ligand efficiency and selectivity.

27 on of structurally related fragments of high ligand efficiency and with activity on the described ort

28 s with submicromolar enzyme inhibition, high ligand efficiency, and a novel scaffold.

29 agments of low molecular complexity and high ligand efficiency, and building up to more potent inhibi

30 t, enthalpy-entropy compensation, lipophilic ligand efficiency, and promiscuity.

31 This compound showed excellent ligand efficiency, and the molecular details of binding

32 Ligand efficiencies are often used to indicate druggabil

33 However, ligand efficiencies are significantly reduced for flat-

34 small, with IC(50) values as low as 306 nM, ligand efficiencies as high as 0.36, and with efficacy i

35 are discussed, as well as Kd determination, ligand-efficiency calculations and druggability assessme

36 unds ranged from 1.2 to 21 muM, and each had ligand efficiency comparable to promising small-molecule

37 drofolate reductase (DHFR) that possess high ligand efficiency: compounds with high potency and low m

38 Development, guided by targeting a ligand efficiency dependent lipophilicity (LELP) score o

39 ations, resulting in significant potency and ligand efficiency differences.

40 The differences in ligand efficiencies do not appear to come from the ligan

41 resonance assay, X-ray crystallography, and ligand efficiency driven design for the rapid discovery

42 1 (4-(2-benzylphenoxy)piperidine) with high ligand efficiency for the histamine H1 receptor (H1R) wa

43 The binding free energy per contact atom (ligand efficiency) for SP4206 is about twice that of the

44 ing and structure-based optimization of high ligand-efficiency fragments into a novel series of low-m

45 nd confirm three of them experimentally with ligand efficiencies from 0.442-0.637 kcal/mol/heavy atom

46 cy gains were accompanied by improvements in ligand efficiency (from 0.30 to 0.39) and LipE (from 1.3

47 ant small molecule BACE inhibitors with high ligand efficiencies have been discovered, enabling multi

48 proteins acted on IR holoreceptors to alter ligand efficiencies (i.e., transcriptional activation ac

49 Ligand efficiency (i.e., potency/size) has emerged as an

50 aries by decreasing complexity, has improved ligand efficiency in drug design and has been used to pr

51 observed within our test regime was 3, while ligand efficiency increased linearly with the number of

52 operties was tempered by the judicial use of ligand efficiency indices during lead optimization.

53 By analyzing physicochemical properties and ligand efficiency indices we found that biochemical dete

54 gands across a variety of targets shows that ligand efficiency is dependent on ligand size with small

55 owed IC50 values between 14 and 1500 muM and ligand efficiencies (LE) between 0.48 and 0.23 kcal/mol

56 Ligand efficiency (LE) and lipophilic efficiency (LipE)

57 he identification of moderate affinity, high ligand efficiency (LE) arylpiperazine hits 7 and 8.

58 This compound, with an appealing ligand efficiency (LE) of 0.47, included additional stru

59 he identification of moderate affinity, high ligand efficiency (LE) pyrimidine hit 5.

60 nt hit pursued in this article had excellent ligand efficiency (LE), an important attribute for subse

61 st Homo sapiens NMT1 (HsNMT), have excellent ligand efficiency (LE), and display antiparasitic activi

62 a more direct vector and thus with a better ligand efficiency (LE).

63 series of compounds with improved lipophilic ligand efficiency (LLE) consistent with the reduction of

64 Optimization of cellular lipophilic ligand efficiency (LLE) in a series of 2-anilino-pyrimid

65 lated with operational parameters describing ligand efficiency [log(tau/KA)] to promote Galphai activ

66 n both types of hydroxypyrothione compounds, ligand efficiencies of 0.29-0.54 kcal mol(-1) per heavy

67 ar affinity for the CREBBP bromodomain and a ligand efficiency of 0.34 kcal/mol per non-hydrogen atom

68 Compound 29, with an IC50 of 80 nM, a ligand efficiency of 0.37, and cellular activity of 470

69 numerous hits, including a 300 nM inhibitor (ligand efficiency of 0.56) that decreased global histone

70 The selectivity and ligand efficiency of alpha-V particles were a function o

71 versity of the chemical scaffolds and strong ligand efficiency of the A(2A)AR antagonists identified

72 The high affinity and ligand efficiency of the chemically diverse hits identif

73 is transformation significantly improved the ligand efficiency/potency of the cyclized compound relat

74 we identify 11 CARM1 (PRMT4) inhibitors with ligand efficiencies ranging from 0.28 to 0.84.

75 scovery of BMS-929075 (37), which maintained ligand efficiency relative to early leads, demonstrated

76 Size independent ligand efficiency (SILE) and lipophilic indices (primari

77 cular, nonenzymes were found to have greater ligand efficiencies than enzymes.

78 agonist with low lipophilicity and very high ligand efficiency that exhibit robust glucose lowering e

79 esign approach adhering to the principles of ligand efficiency to maximize binding affinity without o

80 y recommendation is the use of size-targeted ligand efficiency values as hit identification criteria.

81 Ligand efficiency was followed throughout our structure-

82 ed mGlu2 receptor PAMs showed how lipophilic ligand efficiency was improved during the course of the

83 Hit rates and ligand efficiencies were calculated to assist in these a

84 New compounds were designed to improve ligand efficiency while maintaining or exceeding the inh

85 optimization of potency with maintenance of ligand efficiency, while the focus on physicochemical pr