ライフサイエンスコーパス: chemical space

1 , thereby enabling screens in a much diverse chemical space.

2 raditional library synthesis by sampling new chemical space.

3 k in silico library for new hits in a larger chemical space.

4 rapid and interactive search of purchasable chemical space.

5 nd rat receptors in order to widen available chemical space.

6 raries that access underexploited regions of chemical space.

7 ubiquitous presence of such moieties in that chemical space.

8 st search for conditions in multidimensional chemical space.

9 a fluorous carrier fluid, to rapidly explore chemical space.

10 better investigate adverse drug reactions in chemical space.

11 heory and show how it can be applied to mine chemical space.

12 for characterizing the structure of patented chemical space.

13 he protein xylanase over a large and complex chemical space.

14 odors that are underrepresented in the AgOr chemical space.

15 clusters and chart genetically encoded RiPP chemical space.

16 oisomeric, and represent previously untapped chemical space.

17 unds enabled highly efficient exploration of chemical space.

18 -of-metabolism models into larger regions of chemical space.

19 itectures, and offering extended sampling of chemical space.

20 olines, providing entry into seldom explored chemical space.

21 ation that function in a tightly constrained chemical space.

22 points to explore the biologically relevant chemical space.

23 libraries currently do not adequately cover chemical space.

24 added benefit of covering all di/tripeptide chemical space.

25 under-represented, but clinically validated, chemical space.

26 patterns that cover a large part of druglike chemical space.

27 ze by scanning in a rational way that entire chemical space.

28 y allows for the fast exploration of a large chemical space.

29 ial for the three-dimensional exploration of chemical space.

30 restrictions remain that constrain access to chemical space?

31 In an effort to access biologically relevant chemical space, a complex natural product derived nonsym

32 this base metal-catalyzed method expands the chemical space accessible from abundant hydrocarbon feed

33 derivatization of complex molecules, but the chemical space accessible remains limited.

34 ssibility of integrating cheminformatics and chemical space analyses with synthetic chemistry and bio

35 Chemical space analysis can map under explored biologica

36 that the cell interior is at once a crowded chemical space and a fragile soft material in which the

37 r synthetic approach was used to explore the chemical space and accelerate the investigation of key s

38 otein function; it can cover broad swaths of chemical space and allows the use of creative chemistry.

39 To access new chemical space and build molecular complexity, the Suzuk

40 mass spectrometry approaches to capture the chemical space and dispersal patterns of metabolites fro

41 nder explored biologically relevant parts of chemical space and identify the structure types occupyin

42 To expand this limited chemical space and improve understanding of structural d

43 port, we explore this little-touched area of chemical space and investigate the photophysical propert

44 ive, bioinformatics tool designed to explore chemical space and mine the relationships between chemic

45 However, the chemical space and physical features of this side chain

46 difications thereby expanding the accessible chemical space and reducing synthetic efforts.

47 cognate ligand, thus greatly restricting the chemical space and selectivity sought for such inhibitor

48 d to have significant impacts on location in chemical space and three-dimensional shape.

49 oach to access diverse/biologically relevant chemical space and to overcome the limitations of combin

50 at, are applicable to a structurally diverse chemical space, and are readily amenable to the developm

51 The resultant method allows access to new chemical space, and is also tolerant of the polar functi

52 of sufficient, reliable data on wide polymer chemical spaces, and the difficulty of generating such d

53 ng chemists to focus on promising regions of chemical space are often more impactful than quantitativ

54 ase that allows a user to efficiently search chemical space around a compound of interest.

55 lene analogues were synthesized to study the chemical space around the naphthalene moiety in an effor

56 the exploration of the biologically relevant chemical space around them suggested promising candidate

57 ble to catalog the links between proteins in chemical space as a polypharmacology interaction network

58 The rTCA's chemical space as defined by the original criteria and e

59 In the chemical space between these two extremes exist metal-li

60 for difficult targets, the opportunities of chemical space beyond the rule of 5 (bRo5) were examined

61 access such a small amount of the available chemical space-both in terms of the reactions used and t

62 rs place the best compounds in CNS drug-like chemical space but, as a class, they exhibit poor metabo

63 lead us to conclude that proper coverage of chemical space by the fragment library is crucial for th

64 , exploratory chemical synthesis in the vast chemical space can be hindered by synthetic and characte

65 hanistic data that provide broad coverage of chemical space, chemical mixtures, and potential associa

66 and allows access to previously unexplored "chemical space." Compound collections based on such new

67 illustrate the synergistic potential of the chemical space concept and modern chemical synthesis for

68 emocentric methods that may capture druglike chemical space, consider ligand promiscuity for hit and

69 ction models enable searches through virtual chemical space, consisting of hypothetical products read

70 ever, techniques that push the boundaries of chemical space could lead to many false positives or inh

71 close we are to having described all of the chemical space covered by natural products.

72 Specifically, we consider the chemical space defined by three fundamental biophysical

73 verse structures exploring a broad region of chemical space despite their synthesis by very similar e

74 Results for this approach are displayed on chemical space diagrams for sets of hypothetical K(soil-

75 Results were visualized by chemical space diagrams that identified those substance

76 The predictive value of our chemical space diagrams was validated using literature t

77 and that the method can truly explore broad chemical space efficiently in the quest to discover pote

78 ated using the newly developed Algorithm for Chemical Space Exploration with Stochastic Search (ACSES

79 ACSESS makes two important contributions to chemical space exploration: it allows the systematic sea

80 Our findings expand the chemical space explored by naturally produced PBDEs, whi

81 The chemical space explored in drug discovery programs is re

82 systematic survey of cores within a selected chemical space focused on ligand binding efficiency.

83 fields, and highlights where there is latent chemical space for collaborative exploration by the two

84 The exploration of chemical space for new reactivity, reactions and molecul

85 g an exceptionally quick strategy to explore chemical space for optimal siRNA delivery in varied appl

86 try and biochemistry to successfully explore chemical space for the identification of novel small mol

87 possible to broadly identify the appropriate chemical space for the inhibitors and yet maintain targe

88 s to systematically define a nearly complete chemical space for the potential carbon skeletons of pro

89 for a range of analytes representing a wide "chemical space" for pharmaceutical-type molecules over t

90 However, chemical space from 500 to 1000 Da remains virtually une

91 xploited in 326 reactions to explore diverse chemical space; guided by bioactivity alone, the product

92 employed to efficiently mine the attractive chemical space identified resulting in the discovery of

93 uide exploration of biologically relevant NP chemical space in a focused and targeted fashion with a

94 , allowing the interrogation of more diverse chemical space in efforts to identify probes of novel pa

95 rithms are available to efficiently mine the chemical space in the public domain.

96 ries of benzoic acid esters, we explored the chemical space in the solvent-exposed region of the enzy

97 erns and provides access to diverse areas of chemical space in three operationally simple steps from

98 d the reduction in the dimensionality of the chemical space increases searching speed.

99 s", are able to transform a relatively small chemical space into a larger universe of biological acti

100 talysis and other areas where exploration of chemical space is essential, including optimization of m

101 Indeed, a thorough examination of all 'chemical space' is practically impossible.

102 employs structural flexibility to expand the chemical space it samples and that the mutation of speci

103 he need to push the boundaries of unexplored chemical space, medicinal chemists are routinely turning

104 cations at different positions, making their chemical space much diverse.

105 that natural products indeed occupy parts of chemical space not explored by available screening colle

106 s offer rapid access to valuable and diverse chemical space of aminoarenes.

107 present study further expands the available chemical space of arenes via BN/CC isosterism.

108 troscopy were performed to interpret the DOM chemical space of eluates, as well as permeates and wash

109 y most stable radical system in a predefined chemical space of enormous size by scanning in a rationa

110 D character would provide access to a larger chemical space of fragments than those currently used.

111 resent novel opportunities for expanding the chemical space of GPR35, elucidating GPR35 pharmacology,

112 though the library does not cover the entire chemical space of HS-tetrasaccharides, the binding data

113 lysis of contact residues define the optimal chemical space of inhibitors and validate the inhibitor-

114 diamine), which may significantly expand the chemical space of novel mt-DHFR inhibitors.

115 CD40L interaction designed starting from the chemical space of organic dyes.

116 rtunities to explore hidden diversity in the chemical space of organic molecules.

117 s are expected to be applicable to a broader chemical space of pharmaceutical compounds compared to a

118 s, there has been minimal exploration of the chemical space of possible inhibitory compounds, and ver

119 reports a more comprehensive coverage of the chemical space of structures with a high risk of AOX pha

120 tional study to explore the complete product chemical space of this important class of enzymes.

121 hods offer new hope of further expanding the chemical space of topoisomerase inhibitors.

122 ly and systematically distributed throughout chemical space, presented both individually and in mixtu

123 overy campaigns in "beyond rule of 5" (bRo5) chemical space presents a significant drug design and de

124 f biology, enabling living systems to access chemical space previously only open to synthetic chemist

125 e filtering algorithm, to explore continuous chemical space, protein space, and their interactome on

126 This work demonstrates that the expanded chemical space provided by the BN/CC isosterism approach

127 ay of related structures in complex areas of chemical space, providing the possibility for novel stru

128 systematic investigation of RiPP genetic and chemical space, revealing the widespread distribution of

129 We also show that the chemical space sampled by these libraries can be expande

130 ediction using Random-Forest regression with chemical space sampling algorithms allows the constructi

131 t 2DCS is a unique platform to probe RNA and chemical space simultaneously to identify specific RNA m

132 microarray-based method that probes RNA and chemical spaces simultaneously.

133 creening (2DCS) platform that probes RNA and chemical spaces simultaneously.

134 r afford the user a "bird's-eye" view of the chemical space spanned by a particular data set, map any

135 use of fragment based methods to explore the chemical space, stapled peptides to regulate intracellul

136 e need to gain a better understanding of the chemical space surrounding its binding site.

137 nderstanding of the nature of the regions of chemical space that are relevant to biology, will advanc

138 crocycles, representing an unusual region of chemical space that can be difficult to access synthetic

139 nly a fraction of the "natural product-like" chemical space that can theoretically be encoded by thes

140 ve used pharmacological tools to explore the chemical space that defines substrate preferences for th

141 ecules confirmed that they access regions of chemical space that overlap with bona fide natural produ

142 o identify the privileged RNA structures and chemical spaces that interact.

143 an open problem due to the magnitude of the chemical space; the most critical issue is the estimatio

144 hits to potent compounds but also to hop in chemical space to substantially novel chemotypes.

145 nAChR-ligand interactions and provide a new chemical space to target the alpha7 nAChR.

146 lead to significant additional complexity in chemical space under otherwise identical reaction condit

147 t they access biologically relevant areas of chemical space using cheminformatic analysis.

148 Structure-guided exploration of commercial chemical space using molecular docking gives access to f

149 elates with reactivity and is able to search chemical space using the most reactive pathways.

150 ving novelty in the crowded kinase inhibitor chemical space were tackled by multiple scaffold morphin

151 troduce a novel strategy to sample bioactive chemical space, which follows-up on hits from fragment c

152 parameters exhibited meaningful patterns in chemical space, which is why we suggest toxicodynamic mo

153 Chemical space--which encompasses all possible small org

154 tified through sampling 16% of the available chemical space, while only screening 2% of the library.

155 rid organic-inorganic materials span a large chemical space with the perovskite structure.