ライフサイエンスコーパス: structure-based design

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

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

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

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

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

6 pular for druggability assessment as well as 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 his work encourages the use of NMR models in structure-based design.

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

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

13 lective farnesyltransferase inhibitors using structure-based design.

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

15 virus (HRV) 3C protease was identified using structure-based design.

16 identified using combinatorial chemistry and structure-based design.

17 thods that will contain a major component of structure-based design.

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

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

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

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

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

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

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

25 in devoid of such sites, using an automated, structure-based design algorithm.

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

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

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

29 cogen phosphorylase b, GPb, is available for structure-based design and also for the evaluation of th

30 Using a combination of iterative structure-based design and an analysis of oral pharmacok

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

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

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

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

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

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

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

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

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

48 Structure-based design and preliminary structure-activit

49 Using structure-based design and protein mutagenesis we have r

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

69 ar hybrids have also been identified using a structure-based design approach in which the sugar resid

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 A structure-based design approach was used to develop a cy

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

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

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

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

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

80 Structure-based design approaches have also been success

81 Structure-based design approaches led to the identificat

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

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

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

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

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

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

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

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

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

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

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

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

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

95 Structure-based design efforts have focused on reducing

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

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

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

99 Structure based design facilitated the rapid development

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

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

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

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

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

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

106 Rational structure-based design has yielded highly potent inhibit

107 binding in potential drug molecules by using structure-based design in conjunction with NMR-based scr

108 of a strategy involving iterative cycles of structure-based design, inhibitor synthesis and evaluati

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

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

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

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

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

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

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

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

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

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

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

120 ion of this lead through iterative cycles of structure-based design led to the activity enhancements

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

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

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

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

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

126 We describe in this paper the structure-based design of a general class of heterocycli

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

128 Here we describe the structure-based design of a selective inhibitor of SKCa2

129 Structure-based design of a series of cyclic hydroxyethy

130 As part of a project aimed at structure-based design of adenosine analogues as drugs a

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

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

133 nhibitor complex will provide a platform for structure-based design of an additional class of inhibit

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

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

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

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

138 In our continuation of the structure-based design of anti-trypanosomatid drugs, par

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

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

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

142 s compared to the human enzyme to enable the structure-based design of compounds that selectively inh

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

144 A successful structure-based design of conformationally constrained s

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

164 The structure-based design of multivalent ligands offers an

165 The structure-based design of multivalent nanomaterials, inv

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

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

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

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

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

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

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

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

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

175 The structure-based design of novel anthranilic acid inhibit

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

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

178 and reaction mechanism and are important for structure-based design of novel antibiotics.

179 This mtFabH presents a new target for structure-based design of novel antimycobacterial agents

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

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

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

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

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

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

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

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

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

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

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

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

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

193 The structure-based design of second-site suppressors via ho

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

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

196 order to determine possible targets for the structure-based design of selective PfALDO ligands.

197 cribed here have provided a template for the structure-based design of small molecule antagonists of

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

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

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

201 Structure-based design of synthetic inhibitors of protei

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

203 bin polymerization and may be useful for the structure-based design of therapeutic agents to treat si

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

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

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

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

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

209 dynamics trajectories were also used with a structure-based design program, Pictorial Representation

210 ational and kinetic analysis and initiated a structure-based design project to identify novel effecto

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

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

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

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

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

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

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

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

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

220 Structure-based design strategies and the delineation of

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

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

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

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

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

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

227 A structure-based design strategy resulted in lead compoun

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

229 We have used a structure-based design strategy to transform the polypep

230 To explore this possibility, a structure-based design strategy was used to construct a

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

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

233 sion soaking, has been solved as part of our structure-based design strategy.

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

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

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

237 Using structure-based design, substitutions to improve binding

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

239 Structure based design, synthesis, and biological evalua

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

241 Structure-based design, synthesis, and biological evalua

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

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

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

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

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

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

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

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

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

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

252 4 (IRAK4) using X-ray crystal structures and structure based design to identify and optimize our scaf

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

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

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

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

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

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

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

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

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

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

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

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

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

266 selection was exploited in combination with structure-based design to transform an intimately entwin

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

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

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

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

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

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

273 Structure-based design using PKA mutants as surrogates a

274 Structure-based design was applied to the optimization o

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

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

277 Structure-based design was next used to further improve

278 Structure-based design was performed using 35 cocrystal

279 Structure-based design was used to link zinc finger pept

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

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

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

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

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

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

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

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

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

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

290 Using structure-based design, we produced heteromeric alpha3be

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

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

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

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

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

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

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

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

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

300 Structure-based design yielded stabilized versions of RS