ライフサイエンスコーパス: chemical space

1 , drug-like molecules within the appropriate chemical space.

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

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

4 odors that are underrepresented in the AgOr chemical space.

5 clusters and chart genetically encoded RiPP chemical space.

6 redox reactions are a minuscule fraction of chemical space.

7 oisomeric, and represent previously untapped chemical space.

8 unds enabled highly efficient exploration of chemical space.

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

10 itectures, and offering extended sampling of chemical space.

11 olate but also extrapolate to new regions of chemical space.

12 olines, providing entry into seldom explored chemical space.

13 ation that function in a tightly constrained chemical space.

14 points to explore the biologically relevant chemical space.

15 libraries currently do not adequately cover chemical space.

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

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

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

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

20 ning offers an efficient approach to explore chemical space.

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

22 raditional library synthesis by sampling new chemical space.

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

24 rapid and interactive search of purchasable chemical space.

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

26 raries that access underexploited regions of chemical space.

27 tractive for identifying new bioactive amine chemical space.

28 ubiquitous presence of such moieties in that chemical space.

29 st search for conditions in multidimensional chemical space.

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

31 better investigate adverse drug reactions in chemical space.

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

33 for characterizing the structure of patented chemical space.

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

35 h provides new accessibility to this area of chemical space.

36 chemical methods relative to pharmaceutical chemical space.

37 lecular complexity and access new sp(3)-rich chemical space.

38 is to rapidly enable exploration of relevant chemical space.

39 tely restrict the diversity of the benzenoid chemical space.

40 rally diverse reservoirs of sp(3)-hybridized chemical space.

41 sis and rapidly enable access to challenging chemical space.

42 e inherently limiting in terms of accessible chemical space.

43 r unique properties to access new regions of chemical space.

44 terial prevents targeting a broader range of chemical space.

45 us to significantly expand the fluorophore's chemical space.

46 trial viability and limit access to the full chemical space.

47 ction of CCS values covering a wide range of chemical space.

48 erent substituents from the large accessible chemical space.

49 important practical problem and opens a wide chemical space.

50 for the exploration of biologically relevant chemical space.

51 the universe might inhabit a broad swath of chemical space.

52 evolved to encompass a larger biological and chemical space.

53 culations (CCSD(T)/CBS) that optimally spans chemical space.

54 le with properties consistent with drug-like chemical space.

55 c chemistry to further expand the accessible chemical space.

56 databases are an efficient way to enumerate chemical space.

57 and enables efficient optimization in large chemical spaces.

58 restrictions remain that constrain access to chemical space?

59 In exploring this chemical space, a combined experimental and computationa

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

61 To effectively explore chemical space, a universal NMR experiment, a rationally

62 m for the accession of wider natural product chemical space, accelerating the discovery of selective

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

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

65 or architecture could drastically expand the chemical space accessible to continuous, real-time biose

66 brary, allow analysts to explore most of the chemical space accessible to LC-MS analysis.

67 DP) significantly expands the pharmaceutical chemical space accessible to small-molecule C-H oxidatio

68 e which compounds are energy minima in redox chemical space across a set of pH values and electron-do

69 f phage libraries, which greatly expands the chemical space amenable to phage display.

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

71 Chemical space analysis can map under explored biologica

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

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

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

75 ge the computational exploration of tangible chemical space and are applicable to other pharmacologic

76 mited because of partial coverage of NP-like chemical space and biological target space.

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

78 compounds revealed that they occupy a novel chemical space and can be considered as elongated analog

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

80 cant promise for expanding the C(sp(3))-rich chemical space and enabling transformative advances in o

81 of VirtualFlow to access vast regions of the chemical space and identify molecules that bind with hig

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

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

84 In exploring this chemical space and in building upon experimental precede

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

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

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

88 ology paves the way to new three-dimensional chemical space and preparation of unknown (non-natural)

89 e power of electrochemistry in accessing new chemical space and providing solutions to pertinent chal

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

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

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

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

94 Facing enormous chemical space and unclear design principles for small-m

95 es are being implemented to explore the wild chemical space and unravel the molecular basis of the io

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

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

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

99 Beyond known chemical space, Architector performs in-silico design of

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

101 properties that govern permeability in this chemical space are only beginning to come into focus.

102 hesized before indicates that large parts of chemical space are unexplored.

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

104 affold, we investigated the opening of a new chemical space around benzylidenethiazolidine-2,4-dione

105 Here, the chemical space around the molecular structure of 1 was e

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

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

108 nstructing the energy landscape for the full chemical space as a function of pH and electron-donor po

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

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

111 s can be used to study the vast nanomaterial chemical space as well as the biological factors that af

112 of the most rational strategy to expand the chemical space associated to sweet taste.

113 By leveraging data from an eight-dimensional chemical space (Au-Ag-Cu-Co-Ni-Pd-Sn-Pt) as inputs, a Ba

114 is catalytic system will expand not only the chemical space available to synthetic biological systems

115 ience by enabling large-scale exploration of chemical space based on quantum chemical calculations.

116 owever, they remain an underexplored area of chemical space because they are difficult to synthesize

117 en useful for the navigation and analysis of chemical space, being used for visualization, clustering

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

119 SaNN controls enzyme conformations to expand chemical space beyond simple mutagenesis.

120 rial library screening increasingly explores chemical space beyond the Ro5 (bRo5), which is useful fo

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

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

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

124 Synthetic libraries can access broader chemical space, but typically examine only ~ 10(6) compo

125 early 20 years ago, promised access to novel chemical space by empowering combinatorial library synth

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

127 lizes C-H bond activation methods to explore chemical space by transforming candidates into newly fun

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

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

130 ed to identifying new drug candidates in the chemical spaces close to known ligands.

131 This library occupies a unique chemical space compared to selected diverse reference co

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

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

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

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

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

137 thesized a >170-member library with enhanced chemical space coverage and favorable drug-like properti

138 nalyses in diverse populations, and expanded chemical space coverage of analytical assays.

139 ient and cost-effective and offers increased chemical space coverage of the metabolome, resulting in

140 ers for this nontargeted platform, including chemical space coverage, confidence for structural ident

141 In order to maximize chemical space coverage, three analytical methods using

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

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

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

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

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

147 Results are displayed on chemical space diagrams to paint a clear picture of how

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

149 ted reactivity profile and enables access to chemical space distinct from that of the Phosphorus-Sulf

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

151 Comparative analysis of an industrial chemical space examined the relationship among key perme

152 structure-permeability relationships in the chemical space exemplified by these natural products, we

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

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

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

156 The chemical space explored in drug discovery programs is re

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

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

159 bition activity, which further increases the chemical space for drug design.

160 rivatives can provide valuable motifs in new chemical space for drug design.

161 teractions, a case is made for expanding the chemical space for drug-like molecules.

162 FBDD) permits efficient sampling of the vast chemical space for hit identification.

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

164 concept to interrogate sp(3)-rich glycosidic chemical space for novel biological activity, by integra

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

166 ization may provide a gateway to an expanded chemical space for small-molecule drug discovery, and th

167 on of (bi)cyclic peptides unlocks a valuable chemical space for targeting nucleic acid structures.

168 creased interest to expand three-dimensional chemical space for the design of new materials and medic

169 rovides access to a currently under-explored chemical space for the development of chemical probes an

170 onal restriction approach to explore a novel chemical space for the generation of TORKi.

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

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

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

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

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

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

177 The exploration of chemical space has followed three statistically distingu

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

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

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

181 rm (SFC, HILIC, or IC) is required to extend chemical space in environmental NTS.

182 e a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data.

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

184 eactions have transformed the exploration of chemical space in the search for materials, medicines, c

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

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

187 Exploration into novel chemical space, in turn, will also improve drug solubili

188 Techniques used for exploring chemical space include gradient-based optimization, alch

189 e reactant-product interfaces in an expanded chemical space including Y, Mn, O, alkali metals, and ha

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

191 w governments can delineate and enforce safe chemical spaces, increasing the scalability of chemical

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

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

194 scientific and economic, that can affect how chemical space is explored.

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

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

197 s that may represent a biologically relevant chemical space known to date.

198 Despite intense interest in expanding chemical space, libraries containing hundreds-of-million

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

200 pothesis generation and make searching large chemical spaces more efficient.

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

202 The efficient exploration of this vast chemical space necessitates an accelerated discovery pip

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

204 60 published activities helped visualize the chemical space occupied by this family and define eight

205 of virtual screening strategies to explore a chemical space of 10(22) compounds illustrate that fragm

206 on 34 aminergic GPCR subtypes, covering the chemical space of 540 unique ligands from mutagenesis ex

207 Taken together, our work enriches the chemical space of actinobacterial natural products and s

208 duce a systematic approach for comparing the chemical space of all possible redox states of linear-ch

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

210 te a new class of antibiotics and expand the chemical space of antibiotics beyond conventional carbon

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

212 Herein, we analyze the origins and the chemical space of both KTGS ligands and warhead-bearing

213 thetic methods capable of modifying the vast chemical space of chloroalkane reagents, wastes, and mat

214 rranted, and will likely expand the existing chemical space of drugs.

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

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

217 MoA, hence widening the known antibacterial chemical space of existing pharmaceutical compound libra

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

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

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

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

222 As the chemical space of MccJ25 analogues accessible through pu

223 Together, these findings expand the known chemical space of monocot terpenoid metabolism to enable

224 modulators of GABA(A)Rs, expanding the known chemical space of neuroactive steroids.

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

226 hesize artificial nucleotides can expand the chemical space of nucleic acid libraries and further inc

227 been developed for modular expansion of the chemical space of nucleic acid libraries, thus enabling

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

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

230 s emerged as a viable strategy to expand the chemical space of organic molecules.

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

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

233 camine offers a promising way to explore new chemical space of relevance to opioid addiction.

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

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

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

237 assignments narrowing down tremendously the chemical space of unknown compounds.

238 ich are a priori unknown, or been limited to chemical spaces of modest size.

239 a state-of-the-art catalyst in the octonary chemical space (Pd-Pt-Cu-Au-Ir-Ce-Nb-Cr) that exhibits a

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

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

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

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

244 rocyclic structures in biologically relevant chemical space provide important opportunities in drug d

245 nificant attention due to the vast available chemical space provided by aromatic hydrocarbons.

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

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

248 crystal structures, but many ternary nitride chemical spaces remain experimentally unexplored.

249 of human disease and the sheer complexity of chemical space render decision making in medicinal chemi

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

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

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

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

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

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

256 itionally, LiT allows working with increased chemical spaces, since the same elements can take on a l

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

258 Chemical research unveils the structure of chemical space, spanned by all chemical species, as docu

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

260 g comprehensive reaction analysis to diverse chemical space, streamlining both catalyst and reaction

261 Chemical space studied through metabolomic analysis, sho

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

263 protein synthesis inhibitor, we explored the chemical space surrounding its pharmacophore by synthesi

264 ase inhibitors outside of explored inhibitor chemical space that are effective in inhibiting cancer n

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

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

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

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

269 thods proved complementary, covering a broad chemical space that includes more highly polar compounds

270 and small molecules enable access to a vast chemical space that is not achievable with either type o

271 e-membered rings, epitomize a unique area of chemical space that occurs in many natural products and

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

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

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

275 advantages, most notably the nearly infinite chemical space through which to synthesize predesigned a

276 roposals by sampling a broader region of the chemical space, thus supporting lead generation.

277 We further show the path through chemical space to achieve optimization for a molecule to

278 o the lignan chemical family and opens a new chemical space to explore.

279 stereocenter allows the exploration of novel chemical space to obtain new molecules with enhanced thr

280 rties, eliminate toxicity, and acquire novel chemical space to secure intellectual property.

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

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

283 some of these design proposals are close in chemical space to the query, thus supporting lead optimi

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

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

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

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

288 and the similarity of odors in the physical-chemical space was a poor predictor of similarity in neu

289 published Ni/photoredox methods on this same chemical space, we identify areas of sparse coverage and

290 ate the exploration of biologically relevant chemical space, we identify design principles and connec

291 ds with overlapping targets covering a broad chemical space, we linked compound structure to mechanis

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

293 First, different chemical spaces were used as training sets for reinforce

294 provides an efficient means to mine the dark chemical space, which could contribute to development of

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

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

297 kinase inhibitors are planar and overlap in chemical space, which leads to selectivity and toxicity

298 Chemical space--which encompasses all possible small org

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

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