ライフサイエンスコーパス: structure-based design

1 fs provide useful interaction hypotheses for structure-based design.

2 inct regions, providing dynamic features for structure-based design.

3 cal properties of earlier ND compounds using structure-based design.

4 precedented realm for beta-lactam antibiotic structure-based design.

5 inhibitors using fragment-based methods and structure-based design.

6 dentified using fragment-based screening and structure-based design.

7 ti-HIV-1 antibodies and their improvement by structure-based design.

8 piperazine scaffold, was optimized utilizing structure-based design.

9 with improved activity were identified using structure-based design.

10 sights for adenoviral vector development and structure-based design.

11 his work encourages the use of NMR models in structure-based design.

12 ve checkpoint kinase 1 (Chk1) inhibitors via structure-based design.

13 through our understanding of SAR and use of structure-based design.

14 not known to sufficient resolution to permit structure-based design.

15 lective farnesyltransferase inhibitors using structure-based design.

16 .g., 649 nm), surpassing the best efforts of structure-based design.

17 inhibitors of the WDR5-MYC interaction using structure-based design.

18 the efficacy of novel inhibitors produced by structure-based design.

19 pular for druggability assessment as well as structure-based design.

20 inhibitors using fragment-based methods and structure-based design.

21 ting point for optimization through rational structure-based design.

22 screening campaign and further progressed by structure-based design.

23 by combining database-guided discovery with structure-based design.

24 or intrinsically disordered, which rules out structure-based design.

25 tilizing the tools of parallel synthesis and structure-based design, a new class of Michael acceptor-

26 Using structure-based design, a novel series of pyridone ERK1/

27 in the high micromolar range and subsequent structure-based design allowed its optimization into a l

28 stabilize DS-SOSIP through a combination of structure-based design and 96-well-based expression and

29 of lead compound 1, through extensive use of structure-based design and a focus on PI3Kdelta potency,

30 H-pyrrolo[3,2-c]pyridine scaffold, guided by structure-based design and cellular characterization of

31 We describe structure-based design and chemical synthesis of a simpl

32 We describe structure-based design and computational simulations of

33 The optimization was guided by structure-based design and focused on antibacterial acti

34 or interactions provided here will assist in structure-based design and further development of small-

35 ped binding pocket of CCR5 is being used for structure-based design and lead optimization of novel an

36 By utilizing a combination of structure-based design and LipE-based structure efficien

37 Optimization of a screening hit using structure-based design and modification of log D and che

38 Herein, we describe the utilization of structure-based design and molecular modeling toward nov

39 Optimizing this series using both structure-based design and molecular property considerat

40 radigm facilitated hit identification, while structure-based design and multiparameter optimization e

41 ed to improve vaccine efficacy involve using structure-based design and nanoparticle display to optim

42 or hot spot identification to guide rational structure-based design and NMR screening of focused and

43 The structure-based design and optimization of a novel serie

44 Herein, we describe the X-ray structure-based design and optimization of biaryl mannos

45 Here we describe the structure-based design and optimization of quinoline lea

46 ite of Y. pestis YopH opens the door for the structure-based design and optimization of therapeutic c

47 Using a combination of structure-based design and phage display, a dimeric Cys(

48 Using structure-based design and phage display, we modified th

49 The inhibitor derives from a structure-based design and preferentially inhibits the s

50 A combination of structure-based design and somatic variant optimization

51 , the most potent G9a inhibitor to date, via structure-based design and structure-activity relationsh

52 Herein, we wish to report the structure-based design and synthesis of a novel class of

53 Structure-based design and synthesis of a number of pote

54 The structure-based design and synthesis of a series of nove

55 We report the structure-based design and synthesis of a unique NOS inh

56 This study reports the successful structure-based design and synthesis of new 7-azaindenoi

57 We present here the structure-based design and synthesis of new cathepsin B

58 Structure-based design and synthesis of novel HIV protea

59 Here, we present the structure-based design and synthesis of novel type II ki

60 We previously reported the structure-based design and synthesis of potent protease

61 the muscarinic reveal opportunities for the structure-based design and the discovery of new chemotyp

62 otease assays, the cellular replicon system, structure-based design, and a panel of DMPK assays.

63 -based NMR screening, X-ray crystallography, structure-based design, and focused chemical library des

64 ich the combination of scientific ingenuity, structure-based design, and rigorous clinical trials has

65 We illustrate how PLIff may be used in structure-based design applications, including interacti

66 f inhibitors of HCV NS5B, through the use of structure-based design applied to a fragment-derived sta

67 Utilizing a structure based design approach, we developed potent and

68 oxamic acid analogues were developed using a structure-based design approach and evaluated their inhi

69 Thus, a structure-based design approach for further potency enha

70 We describe a structure-based design approach leading to the discovery

71 Here we used a structure-based design approach to engineer the lactonas

72 nfirmed the activity of the chemotype, and a structure-based design approach using protein-ligand cry

73 Ultimately, a structure-based design approach was employed to identify

74 Using a structure-based design approach, we have identified a se

75 d-a data-driven (Free-Wilson) analysis and a structure-based design approach.

76 vity against RXRalpha were synthesized via a structure-based design approach.

77 HIF-2 antagonist that was identified using a structure-based design approach.

78 anced RNAP inhibitory properties following a structure-based design approach.

79 Structure-based design approaches have also been success

80 Structure-based design approaches led to the identificat

81 Here we show that computer-aided, structure-based design can yield highly specific peptide

82 Our results indicate that peptides from structure-based designs can disrupt the fibril formation

83 Guided by structure based design, changes to P2' and P3 moieties w

84 The structure-based design, chemical synthesis, and biologic

85 Here we use structure-based design, comprehensive targeted mutagenes

86 a pyrazole-based series of compounds, using structure-based design concepts, coupled with optimizati

87 s were designed as NQO1 substrates utilizing structure-based design criteria.

88 A structure-based design effort was pursued in arriving at

89 FabI is known to be unresponsive to structure-based design efforts due to a high degree of i

90 d a related paper in Immunity report new HIV structure-based design efforts focused on sequential boo

91 Hence, structure-based design efforts in combination with the c

92 Structure-based design efforts leading to the identifica

93 d closing of the Ddl lid loop informs future structure-based design efforts that allow for the flexib

94 l DNA binding interaction as a basis for new structure-based design efforts.

95 investigation of fragment 1, aided by X-ray structure-based design, enabled the synthesis of potent

96 Structure based design facilitated the rapid development

97 nalization of the observed SAR and supported structure-based design for further optimization to obtai

98 PTPase-mediated catalysis, and are useful in structure-based design for novel, selective YopH inhibit

99 INCENP complex currently used as a model for structure-based design for this important oncology targe

100 Structure-based design further ensured a high level of s

101 Six iterative cycles of structure-based design (Gen1-Gen6) yielded successive H1

102 basis of the predicted interaction mode, our structure-based design has led to a series of highly pot

103 Rational structure-based design has yielded highly potent inhibit

104 ain template and was developed via iterative structure based design into a potent nanomolar ligand fo

105 This fragment was optimized using structure based design into a resorcinol lead which has

106 Optimal application of structure-based design involves close integration with o

107 Specifically, structure-based design is expected to aid development of

108 These results indicate that the structure-based design is important for the development

109 ng reliability of computational predictions, structure-based design is now playing an increasingly im

110 nt screen has been rapidly optimized through structure-based design, leading to a sulfonamide series

111 I-BRD9 was identified through structure-based design, leading to greater than 700-fold

112 Structure based design led directly to 1,3-oxazinan-2-on

113 Structure based design led to aminopyridine (R)-21, a po

114 Structure-based design led to AA139, an antibiotic with

115 Structure-based design led to an improvement in selectiv

116 observations were further investigated, and structure-based design led to Nek2 inhibitors derived fr

117 Structure-based design led to the discovery of novel (S)

118 Structure-based design led to the identification of O- a

119 matic exploration of SAR, and application of structure-based design, led to potent and selective ROCK

120 Herein we report the structure-based design, medicinal chemistry optimization

121 gely without incorporating direct input from structure-based design methodology, partly because of la

122 The structure-based design of a cyclic acylguanidine lead se

123 nity, thereby representing a step toward the structure-based design of a potent, broad-spectrum antib

124 Here, we describe the structure-based design of a self-assembling protein nano

125 Structure-based design of a series of cyclic hydroxyethy

126 nists, which offer new opportunities for the structure-based design of allosteric modulators for CXCR

127 etylcholine receptor (mAChR) is targeted for structure-based design of allosteric modulators.

128 A1 regulation, and establish a blueprint for structure-based design of analgesic and anti-inflammator

129 ork for homology modeling of other CTPSs and structure-based design of anti-CTPS therapeutics.

130 new insights that may contribute toward the structure-based design of anti-HIV therapies.

131 rt illustrates the validity and potential of structure-based design of anti-S. mutans virulence inhib

132 activation, these findings could facilitate structure-based design of antibodies that inhibit EGFR a

133 level structure may provide a foundation for structure-based design of antitrypanosome drugs.

134 It uncovers key sites for future structure-based design of antivirals that are currently

135 es should also serve as a foundation for the structure-based design of betacoronavirus vaccine immuno

136 ound with partial agonists may be useful for structure-based design of compounds with tailored effica

137 A successful structure-based design of conformationally constrained s

138 ding events and provide a foundation for the structure-based design of coronavirus vaccines.

139 contains the N2 and N9 enzymes used for the structure-based design of current drugs.

140 e obtained and provide new opportunities for structure-based design of drugs targeting specific nicot

141 damental and applied research, including the structure-based design of drugs to combat important dise

142 rge T antigen (apo) and its use to drive the structure-based design of dual JCV and BKV ATP-competiti

143 make the riboswitch an attractive target for structure-based design of FMN-like antimicrobial compoun

144 the structural information essential for the structure-based design of FXIa-selective inhibitors.

145 impact of this novel insight for the future structure-based design of gentamicin antagonists.

146 nd provides the basis for further efforts in structure-based design of HCV vaccines.IMPORTANCE Hepati

147 esidues 412 to 423; epitope I), we performed structure-based design of immunogens to induce antibody

148 ted phospholipase A(2) (hGX), we carried out structure-based design of indole-based inhibitors and pr

149 es to explore the WAT1 binding pocket in the structure-based design of inhibitors against the type II

150 ent provides valuable insight for the future structure-based design of inhibitors of Abeta1-42 aggreg

151 information formed a strong basis for future structure-based design of inhibitors of KSP and related

152 Here we performed a structure-based design of inhibitors of tRNA-(N(1)G37) m

153 e and activation mechanism should facilitate structure-based design of inhibitors targeting BLT1.

154 dioxygenases and provide new guidelines for structure-based design of inhibitors targeting them.

155 he chemical biology of autophagy through the structure-based design of inhibitors that may also serve

156 new insights can be used to advantage in the structure-based design of inhibitors.

157 Subsequent structure-based design of isoteres culminated in the dis

158 The successful structure-based design of ligands targeting membrane pro

159 together the data provide new insights into structure-based design of mono and dual inhibitors targe

160 The structure-based design of multivalent ligands offers an

161 The structure-based design of multivalent nanomaterials, inv

162 These results reiterate the power of the structure-based design of multivalent protein ligands as

163 our findings are expected to facilitate the structure-based design of new compounds with ubiquitin-m

164 ctural information provides a foundation for structure-based design of new inhibitors against these e

165 and proposed mechanisms of action will allow structure-based design of new NS5A directed compounds wi

166 dimerization mechanisms is important for the structure-based design of new treatments targeting coron

167 vector and provide a molecular basis for the structure-based design of next-generation CSP malaria va

168 ization impacts inhibitor activation and the structure-based design of next-generation RAF kinase inh

169 data provides a critical advance for future structure-based design of non-covalent peptidomimetic in

170 hnique can provide essential information for structure-based design of nonpeptide fusion inhibitors.

171 , opening, to our knowledge, new avenues for structure-based design of novel allosteric modulators of

172 The structure-based design of novel anthranilic acid inhibit

173 tion, revealing critical information for the structure-based design of novel anti-M. tuberculosis age

174 the antagonist form and can be utilized for structure-based design of novel antiandrogens.

175 X, our crystal structure paves the way for a structure-based design of novel antimycobacterial compou

176 molecular level, and may prove useful in the structure-based design of novel antiviral compounds.

177 th binding sites may serve as a template for structure-based design of novel complement therapeutics.

178 ory to the S1 site that can be exploited for structure-based design of novel GCPII inhibitors with in

179 dated our binding hypothesis and will enable structure-based design of novel inhibitors.

180 ion and providing a solid foundation for the structure-based design of novel ligands with predictable

181 Our results demonstrate a structure-based design of novel lubricants inspired by n

182 uctural information that will facilitate the structure-based design of novel therapeutics that target

183 The results may form a foundation for the structure-based design of peptide antibiotics.

184 nsights into ADIPOR function will enable the structure-based design of potent modulators of these cli

185 s of plasma kallikrein and paves the way for structure-based design of protease inhibitors that are s

186 y data and provides a starting-point for the structure-based design of quadruplex-binding ligands

187 e developed a computational approach for the structure-based design of repeat proteins that allows fo

188 ine kinases has significant implications for structure-based design of RTK inhibitors and the develop

189 interactions, highlighting the challenges in structure-based design of selective inhibitors for eithe

190 As catalytic process and can be used for the structure-based design of selective inhibitors of potent

191 We describe the structure-based design of self-assembling protein nanopa

192 Here, we performed structure-based design of several epitopes of the HCV E2

193 erapeutic strategy for some cancers and that structure-based design of small molecules targeting mult

194 site contains unique features that allow the structure-based design of specific inhibitors of this en

195 r modeling several nAChRs and ultimately for structure-based design of subtype specific drugs against

196 Structure-based design of synthetic inhibitors of protei

197 iscussion, we review several examples of the structure-based design of synthetic macrocycles.

198 Here we report the structure-based design of synthetically tractable, poten

199 s indicate that antigen optimization through structure-based design of the envelope glycoproteins is

200 rs are potent and selective, enabling future structure-based design of TTR kinetic stabilizers.

201 rative medicinal chemistry and X-ray crystal structure based design, one of these leads was developed

202 Hit to lead optimization using an iterative structure-based design paradigm resulted in compounds wi

203 e of transthyretin (TTR) was conceived of by structure-based design principles and was chemically syn

204 hibitory activity by implementing a two-step structure-based design procedure.

205 Here, we use a structure-based design process to develop the monosaccha

206 tal structures of small molecules to drive a structure-based design program aimed at the discovery an

207 These results demonstrate that structure-based design represents a promising approach f

208 timization of the fragment hit 3, relying on structure-based design, resulted in a >1000-fold improve

209 Drawing from our previous structure-based design, several 5-alkylamino derivatives

210 and we describe its utility in supporting a structure-based design, small-molecule inhibitor campaig

211 We report the structure-based design, small-scale synthesis, and biolo

212 Using homology modeling and structure-based design, specific sites were chosen in hu

213 From a structure-based design standpoint, the heterocycle allow

214 These inhibitors were identified by structure-based design, starting from a fragment generat

215 In this review, we describe structure-based design strategies and evolution of a wid

216 Structure-based design strategies and the delineation of

217 hit-to-lead optimization, computational and structure-based design strategies resulted in the design

218 nd and underscores the challenge of applying structure-based design strategies that cannot accurately

219 observations are discussed in the context of structure-based design strategies to aid in vaccine desi

220 porating substrate-envelope constraints into structure-based design strategies to develop new HIV-1 p

221 yridine-based hit that was optimized using a structure-based design strategy and identified 26 as an

222 Overall, we demonstrate that a rational structure-based design strategy can generate a small mol

223 A structure-based design strategy resulted in lead compoun

224 Using a computational and structure-based design strategy to guide lead optimizati

225 Consistent with our structure-based design strategy, inhibition is highly sp

226 Constructed from a structure-based design strategy, pSIVA fluoresces only w

227 tease and proved invaluable to our iterative structure-based design strategy.

228 On the basis of sequence analysis and structure-based design, structural elements of glucagon

229 mutations were obtained from two sources: a structure-based design study on the TCR alpha chain (nin

230 Using structure-based design, substitutions to improve binding

231 m the weakly active dual CatS/K inhibitor 5, structure-based design supported by X-ray analysis led t

232 Structure based design, synthesis, and biological evalua

233 The structure-based design, synthesis, and biological activi

234 Structure-based design, synthesis, and biological evalua

235 The structure-based design, synthesis, and biological evalua

236 We describe herein our structure-based design, synthesis, and evaluation of a n

237 We describe herein the structure-based design, synthesis, and in vitro and cell

238 The combination of structure-based design, synthesis, and in vitro screenin

239 The structure-based design, synthesis, and X-ray structure o

240 Herein, we report the structure-based design, synthesis, biochemical, and biol

241 We have used structure-based design techniques to introduce the drug

242 dentified using fragment-based screening and structure-based design techniques.

243 anticancer agents, we discovered, through a structure-based design, that 3-aminoindazole could serve

244 d by these compounds presents challenges for structure-based design, the NMR assignments enable reali

245 The MTII NMR structure-based design thus not only examined the struct

246 4 (IRAK4) using X-ray crystal structures and structure based design to identify and optimize our scaf

247 One of them was successfully optimized by structure-based design to a potent Aurora A inhibitor (I

248 We used structure-based design to create NIH45-46(G54W), a singl

249 We previously used structure-based design to create the bNAb NIH45-46(G54W)

250 Here, we used structure-based design to develop a BDK inhibitor, (S)-a

251 Here we use structure-based design to develop a generalizable strate

252 expression, we used codon-usage adaption and structure-based design to develop improved reverse TetRs

253 We used structure-based design to discover 2,6-dichloro-4-cyanop

254 Herein, we describe the use of structure-based design to discover a novel compound (42)

255 We used structure-based design to engineer variant TNF proteins

256 ine template hit was progressed by iterative structure-based design to give submicromolar pyrazolopyr

257 Calculated log D was used in tandem with structure-based design to guide medicinal chemistry stra

258 These findings highlight the use of structure-based design to identify small molecule Mcl-1

259 cribe computational approaches combined with structure-based design to improve the characteristics of

260 Our results bear on vaccine development and structure-based design to improve the potency and breadt

261 We have applied structure-based design to improve the potency of a novel

262 In this study, we used structure-based design to predict point mutations of a T

263 (PLK)-1-BRD4 inhibitor BI-2536, we employed structure-based design to redesign this series toward co

264 These ligands were then optimized by structure-based design to yield cell-active molecules wi

265 and their subsequent optimization, guided by structure-based design, to give 8-(1H-pyrazol-3-yl)pyrid

266 Structure based design together with systematic investig

267 f their lead molecule, they proceeded to use structure-based design tools to guide modification of th

268 Employing structure-based design, truncation of the cyanophenyl gr

269 Using structure-based design, two novel series of highly poten

270 mbination of synthetic organic chemistry and structure-based design, two selective inhibitors of ARTD

271 Structure-based design using PKA mutants as surrogates a

272 Structure-based design was applied to the optimization o

273 Herein, structure-based design was employed to append aryl subst

274 Structure-based design was guided by several solved cocr

275 d using a novel chiral Cu(II) complex, whose structure-based design was inspired by the blue copper p

276 Structure-based design was next used to further improve

277 Structure-based design was performed using 35 cocrystal

278 clear magnetic resonance-based screening and structure-based design, we describe the development of s

279 Using a structure-based design, we developed a potent SPR inhibi

280 Through structure-based design, we discovered a new class of hig

281 Using structure-based design, we engineer two variant ZFNs tha

282 Using structure-based design, we generated a new semisynthetic

283 Using structure-based design, we have developed a new chemical

284 NMR)-based screening, parallel synthesis and structure-based design, we have discovered ABT-737, a sm

285 combination of metabolite identification and structure-based design, we have successfully discovered

286 Through high-throughput screening and structure-based design, we identify PF-3758309, a potent

287 Using a structure-based design, we linked two newly identified l

288 Using structure-based design, we produced heteromeric alpha3be

289 ensive crystallography studies combined with structure-based design were applied for optimization of

290 pound 6-methoxy-2-naphthalenemethaneamine by structure-based design, which recognized the ancillary c

291 ning a peptide substrate library screen with structure-based design, which yielded several variants w

292 Here, we employed structure-based design with a focused chemical library t

293 erging the medicinal chemistry strategies of structure-based design with parallel chemistry, a novel

294 ave hypothesized that combining the power of structure-based design with sequential panning of large

295 general strategy that combines computational structure-based design with substrate-envelope constrain

296 Through structure based design, with the inclusion of a variety

297 The fragment hits were optimized using structure-based design, with some transfer of informatio

298 The general utility of rational, structure-based design would greatly benefit from an imp

299 Structure-based design yielded stabilized versions of RS

300 Structure-based design yielded the potent, highly select