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 omolar IC(50) values and improved lipophilic ligand efficiency.

8 vity and cytotoxicity profiles with suitable ligand efficiency.

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

10 erminal domain) bromodomain family with good ligand efficiency.

11 egative cooperativity with markedly improved ligand efficiency.

12 t nanomolar inhibitors of SPR with excellent ligand efficiency.

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

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

15 reversible benzoxazinone hit exhibiting high ligand efficiency.

16 and rigidization led to fragments with high ligand efficiencies.

17 velopable leads for drug discovery with high ligand efficiencies.

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

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

20 nd promising logD(7.4) (3.05) and lipophilic ligand efficiency (5.87) values.

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

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

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

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

25 resemblance to the native ligand, with high ligand efficiency and druglikeness, that binds to the TP

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

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

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

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

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

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

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

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

34 s providing evident target-binding, suitable ligand efficiencies, and favorable physicochemical prope

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

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

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

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

39 Ligand efficiencies are often used to indicate druggabil

40 However, ligand efficiencies are significantly reduced for flat-

41 such as target class, screening methods, and ligand efficiency are discussed both for the 2022 exampl

42 ing methods, physicochemical properties, and ligand efficiency are discussed for the 2018 examples as

43 such as target class, screening methods, and ligand efficiency are discussed, both for the 2021 examp

44 this information can be used to optimise the ligand efficiency are highlighted.

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

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

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

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

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

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

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

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

53 1 (4-(2-benzylphenoxy)piperidine) with high ligand efficiency for the histamine H1 receptor (H1R) wa

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

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

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

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

58 o[1,5-b]pyridazine inhibitors with excellent ligand efficiencies, good physicochemical properties, an

59 < 2.5, topological polar surface area < 75, ligand efficiency > 0.43, and good aqueous solubility an

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

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

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

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

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

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

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

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

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

69 at they retained affinity for CRBN with high ligand efficiency (LE >0.48) and displayed improved chem

70 Notably, IC-1k emerged as the highest ligand efficiency (LE = 0.32) HIV CA modulator, surpassi

71 , which exhibits micromolar potency and high ligand efficiency (LE = 0.38).

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

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

74 Ligand efficiency (LE) decreases upon the introduction o

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

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

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

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

79 d from target comparators by higher potency, ligand efficiency (LE), lipophilic ligand efficiency (LL

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

81 itor (IC(50) = 0.28 nM) with high lipophilic ligand efficiency (LLE = 8.5), which displays nanomolar

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

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

84 potency, ligand efficiency (LE), lipophilic ligand efficiency (LLE), and lower carboaromaticity.

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

86 commonly used to define "drug-likeness" and ligand efficiency measures are assessed for their abilit

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

88 Varying ligand efficiencies of the deconstructed, pocket-binding

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

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

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

92 a pIC(50) hWB(free) of 8.1 and an lipophilic ligand efficiency of 5.2.

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

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

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

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

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

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

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

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

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

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

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

104 Ligand efficiency was followed throughout our structure-

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

106 Lipophilic ligand efficiency was used as a guiding metric to identi

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

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

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