ライフサイエンスコーパス: structure-based drug design

1 cally stable triazolopyrazine scaffold using structure based drug design.

2 ture of ligand binding, thereby facilitating structure based drug design.

3 outline some of the approaches used in GPCR structure based drug design.

4 evolution from a de novo design hit based on structure-based drug design.

5 cules into receptors is an essential tool in structure-based drug design.

6 We present our approach based on de novo structure-based drug design.

7 ne fibrils and open future possibilities for structure-based drug design.

8 uristatins and serves as a valuable tool for structure-based drug design.

9 se, and the results provide a foundation for structure-based drug design.

10 ThrRS) inhibitors have been identified using structure-based drug design.

11 east KMO-UPF 648 structure as a template for structure-based drug design.

12 t into mPGES-1 flexibility and potential for structure-based drug design.

13 esented here provide a useful foundation for structure-based drug design.

14 bility of exploiting alpha-helix backbone in structure-based drug design.

15 discovery of potent PAK inhibitors guided by structure-based drug design.

16 h proteins that contain flexible regions for structure-based drug design.

17 gnificant challenge of central importance to structure-based drug design.

18 al methods is one of the major challenges in structure-based drug design.

19 s for understanding protein function and for structure-based drug design.

20 of protein-ligand interactions can expedite structure-based drug design.

21 medicinal chemistry principles coupled with structure-based drug design.

22 d in a disease state) is a necessary step in structure-based drug design.

23 minimum and have important implications for structure-based drug design.

24 cant ramifications for scoring functions and structure-based drug design.

25 ctures to incorporate protein flexibility in structure-based drug design.

26 er physiological conditions is important for structure-based drug design.

27 ined use of parallel medicinal chemistry and structure-based drug design.

28 to improve the throughput and efficiency of structure-based drug design.

29 modes is necessary to serve as the basis for structure-based drug design.

30 y suggesting it as an important platform for structure-based drug design.

31 hat ultimately will inform new approaches to structure-based drug design.

32 urfaces represents an innovative paradigm in structure-based drug design.

33 he workings of HPPK and should be useful for structure-based drug design.

34 nd validation, virtual ligand screening, and structure-based drug design.

35 because of obvious practical applications in structure-based drug design.

36 reveal two pockets that could be targeted by structure-based drug design.

37 applied SIFt to tackle three common tasks in structure-based drug design.

38 account for inherent protein flexibility in structure-based drug design.

39 d available effective computational tools of structure-based drug design.

40 bind to a particular target, for example in structure-based drug design.

41 making this enzyme an attractive target for structure-based drug design.

42 igand complexes is an essential component in structure-based drug design.

43 rm for optimization of this lead compound by structure-based drug design.

44 cers and represent important targets for the structure-based drug design.

45 ecular association/recognition processes and structure-based drug design.

46 s for the future and feasibility of receptor structure-based drug design.

47 ise an important class of enzyme targets for structure-based drug design.

48 and specificity forms the starting point for structure-based drug design.

49 or ligand discovery, extending the domain of structure-based drug design.

50 ding affinity prediction (BAP) is crucial to structure-based drug design.

51 uman P2X1 receptor laying the foundation for structure-based drug design.

52 les, our results should considerably enhance structure-based drug design.

53 nd 4, KMI169) with cellular activity through structure-based drug design.

54 ill facilitate the use of RDC experiments in structure-based drug design.

55 potent and selective BACE1 inhibitors using structure-based drug design.

56 contact types that are yet underexplored in structure-based drug design.

57 t physiological functions, and to accelerate structure-based drug design.

58 gy modeling could fill the knowledge gap for structure-based drug design.

59 luate potential inhibitors as a platform for structure-based drug design.

60 ther, the data open exciting new avenues for structure-based drug design.

61 finity), a fact that is exploited to support structure-based drug design.

62 the potential of electron cryomicroscopy for structure-based drug design.

63 in refolding and presents a novel target for structure-based drug design.

64 of intasomes and INSTIs to be leveraged for structure-based drug design.

65 es of potent and selective Cif inhibitors by structure-based drug design.

66 structure-activity relationship analysis and structure-based drug design.

67 actions and mechanisms, and it is applied to structure-based drug design.

68 ovided by Pharmit simplifies and accelerates structure-based drug design.

69 rtant for protein function determination and structure-based drug design.

70 advancing to compound 41 through the use of structure-based drug design.

71 ew putative pockets that can be targeted via structure-based drug design.

72 o AT(1)R structure-function relationship and structure-based drug design.

73 ators has been identified using rational and structure-based drug design.

74 e to some general observations applicable to structure-based drug design: (1) altering the structure

75 Via structure-based drug design, a new series of MPO inhibit

76 Utilizing structure-based drug design, a novel dihydropyridopyrimi

77 Structure-based drug design, a terminology used to descr

78 the structural knowledge opens a new door to structure-based drug design against a repertoire of eFGF

79 ural and reactivity information for on-going structure-based drug design against SARS-CoV-2 main prot

80 r molecules in protein-ligand binding and to structure-based drug design aimed at incorporating these

81 ific substituted-pyrimidine scaffold using a structure-based drug design and a pseudo ring replacemen

82 The method of structure-based drug design and a specific example of th

83 Driven by advances in structure-based drug design and an appreciation of the o

84 ghput screening for lead identification, and structure-based drug design and combinatorial chemistry

85 ion of the lead compound, relying heavily on structure-based drug design and computational prediction

86 utions higher than 3 A is a prerequisite for structure-based drug design and for cryoEM to become wid

87 In this approach, we describe the use of structure-based drug design and Free-Wilson analysis to

88 llular ligands, have direct implications for structure-based drug design and GPCR engineering.

89 Advances in structure-based drug design and high-throughput screenin

90 This work was done using a combination of structure-based drug design and in vitro/ex vivo evaluat

91 Specific case studies, including structure-based drug design and lead optimization, will

92 ptimized with assistance from utilization of structure-based drug design and ligand bound X-ray cryst

93 selective high-throughput screening hit via structure-based drug design and medicinal chemistry lead

94 However, structure-based drug design and molecular analysis of AL

95 ries of selective PI3Kalpha inhibitors using structure-based drug design and molecular docking to inf

96 ch progress in structural biology, genomics, structure-based drug design and molecular evolution.

97 servation we employed a linking strategy via structure-based drug design and obtained compounds with

98 Through structure-based drug design and optimization, macrocycli

99 r analog, CB3717, which has implications for structure-based drug design and sheds light on the contr

100 Guided by structure-based drug design and supported by NMR experim

101 binding is an under-recognized phenomenon in structure-based drug design and that there is a need for

102 S1' pockets of FXIa through a combination of structure-based drug design and traditional medicinal ch

103 unogenic comparisons with EV71 to facilitate structure-based drug design and vaccine development.

104 ding of disease-causing mutations, precluded structure-based drug design, and hampered in silico inve

105 ucture-activity relationship (SAR) analysis, structure-based drug design, and medicinal chemistry rat

106 iency-based optimization (LipE and LipMetE), structure-based drug design, and molecular dynamics simu

107 of structure-activity relationships (SARs), structure-based drug design, and optimization of pharmac

108 screening and subsequent optimization using structure-based drug design, and parallel medicinal chem

109 boxanilides was constructed using methods of structure-based drug design, and was implemented synthet

110 This methodology has facilitated structure-based drug design applied to GPCRs because it

111 ized for potency and selectivity employing a structure based drug design approach adhering to the pri

112 A structure-based drug design approach from literature com

113 This structure-based drug design approach has led to the disc

114 Further optimization using structure-based drug design approach resulted in discove

115 We have used a structure-based drug design approach to identify small m

116 A structure-based drug design approach using a pseudo-ring

117 A structure-based drug design approach was used to elabora

118 Compound 1 was identified using a structure-based drug design approach, leveraging the mol

119 t 2 in the BACE1 active site and by use of a structure-based drug design approach, we methodically ex

120 Utilizing a structure-based drug design approach, we modified paroxe

121 Using a structure-based drug design approach, we were able to mo

122 nolines as dual Top1-TDP1 inhibitors using a structure-based drug design approach.

123 azine derivatives have been identified using structure based drug design approaches as antagonists of

124 X-ray crystal structure determinations aided structure-based drug design approaches and clarified the

125 It is widely recognized that application of structure-based drug design approaches can help medicina

126 ate the use of structural information and of structure-based drug design approaches in the discovery

127 As a result of virtual screening and structure-based drug design approaches, a novel series o

128 e performed via a combination of ligand- and structure-based drug design approaches, leading to pyrid

129 Employing structure-based drug design approaches, we methodically

130 uzi CYP51 (TcCYP51) has been developed using structure-based drug design as well as structure-propert

131 ve boronic acid-based LONP1 inhibitors using structure-based drug design as well as the first structu

132 Using structure-based drug design based on a number of X-ray c

133 unless dynamic information is incorporated, structure-based drug design becomes of limited applicabi

134 their biological targets is fundamental for structure-based drug design but remains a very challengi

135 a shortcut to medicine allowing for rational structure-based drug design, but may also capture snapsh

136 ne needs to know its active site; to conduct structure-based drug design by regulating the function o

137 In the course of a GRK2 structure-based drug design campaign, one inhibitor (CCG

138 r those who wish to conduct isoform-specific structure-based drug design campaigns.

139 Incorporation of these strategies into structure-based drug design can minimize vulnerability t

140 Structure-based drug design can potentially accelerate t

141 Structure-based drug design combined with homology model

142 Although in structure-based drug design competitive inhibitors are u

143 An important step in structure-based drug design consists in the prediction o

144 r the kinetic stabilization strategy and the structure-based drug design effort that led to this firs

145 was successfully used as part of a rational structure-based drug design effort to improve the ITK po

146 n the enzyme and these inhibitors to aid the structure-based drug design effort.

147 odes of membrane binding may be exploited in structure-based drug design efforts for cancer therapy.

148 namics of functional selectivity, and fueled structure-based drug design efforts for GPCRs.

149 The structure-based drug design efforts identified a unique

150 this signaling cascade is limited, hindering structure-based drug design efforts that target sGC to i

151 These data provide a starting point for structure-based drug design efforts towards the identifi

152 ibitor complexes provide insight for further structure-based drug design efforts.

153 gonists to use this information to guide our structure-based drug design efforts.

154 n are established and form the basis for our structure-based drug design efforts.

155 in the palm domain, which will enable future structure-based drug design efforts.

156 Altogether, these data offer information for structure-based drug design, elucidate flexible regions

157 easurements against HSP90 and application of structure-based drug design enabled rapid hit to lead pr

158 Structure-based drug design enabled the discovery of 8,

159 Here, we used structure-based drug design followed by iterative medici

160 These studies underscore the usefulness of structure-based drug design for generating potent and sp

161 Herein we disclose the use of property and structure-based drug design for the optimization of high

162 ructure opens up an excellent opportunity of structure-based drug design for this fast acting and ext

163 ss B receptors, providing an opportunity for structure-based drug design for this receptor class and

164 Structure-based drug design has been a proven approach o

165 Structure-based drug design has been applied to an incre

166 veraging synthetically enabled chemistry and structure-based drug design has resulted in a highly pot

167 king and affinity prediction, both vital for structure-based drug design, has garnered increasing int

168 Most of the techniques used in structure-based drug design have experienced significant

169 zole 7 as an attractive starting point for a structure-based drug design hit-to-lead program.

170 To utilize structure-based drug design, human urokinase was re-engi

171 ptimization of 1-phenylpyrrole 20, guided by structure-based drug design, identified 20z as the most

172 amide containing B3GNT2 inhibitors guided by structure-based drug design, imidazolones were found to

173 Using structure-based drug design in conjunction with a focuse

174 ceptor flexibility must be incorporated into structure-based drug design in order to portray a more a

175 gue SAR, peptide mimetics substitutions, and structure-based drug design in the discovery of inhibito

176 itors could also serve as lead compounds for structure-based drug design, in particular as components

177 hods to incorporate protein flexibility into structure-based drug design is an important challenge.

178 Structure-based drug design is an integral part of moder

179 Structure-based drug design is an iterative process, fol

180 multiple ligand structures for accurate GPCR structure-based drug design is demonstrated by the diffe

181 al X-ray crystallography and NMR methods for structure-based drug design is described that enables th

182 Structure-based drug design is frequently used to accele

183 The main complicating factor in structure-based drug design is receptor rearrangement up

184 A key component to success in structure-based drug design is reliable information on p

185 izing biochemical and cell-based assays, and structure-based drug design is reported.

186 y to success for computational tools used in structure-based drug design is the ability to accurately

187 Structure-based drug design is underway to inhibit the S

188 Using structure-based drug design, lipophilic efficiency, and

189 ent, including a comprehensive discussion on structure-based drug design, mechanism of action, and re

190 Using innovative structure-based drug design methodologies, we report the

191 A major challenge in the application of structure-based drug design methods to proteins belongin

192 Many structure-based drug design methods utilize such heurist

193 le-4-carboxylic acid (JNJ-42041935), through structure-based drug design methods.

194 were designed using a combination of protein structure-based drug design, molecular modeling, and str

195 igned that utilized a combination of protein structure-based drug design, molecular modeling, and str

196 m of topoisomerase action and a platform for structure-based drug design of a new class of antibacter

197 e topologies presented here may also aid the structure-based drug design of a new generation of ALK i

198 uctures may provide a rational framework for structure-based drug design of broadly cross-reactive in

199 Furthermore, structure-based drug design of CA IX inhibitors so far h

200 unculin core as a potential focus for future structure-based drug design of chemotherapeutics against

201 ased method should aid future efforts in the structure-based drug design of drugs targeting allosteri

202 ctions of integrin complexes and the related structure-based drug design of integrin inhibitors.

203 These findings could facilitate the rational structure-based drug design of new GCPII inhibitors in t

204 These results are expected to facilitate the structure-based drug design of new IDO inhibitors.

205 ights provide potentially valuable input for structure-based drug design of new NAMs.

206 e protease domain greatly contributed to the structure-based drug design of novel inhibitor classes.

207 f the protein, and is a great aid toward the structure-based drug design of potent inhibitors for AC,

208 These data provide a foundation for structure-based drug design of specific inhibitors for t

209 tly no structure publicly available to guide structure-based drug design of specific inhibitors.

210 ation of NTP binding can directly facilitate structure-based drug design of these targets.

211 ences compared to human ACE, suggesting that structure-based drug design offers a fruitful approach t

212 , and the application of new methods such as structure-based drug design, phage display and surface s

213 Contour technology is a structure-based drug design platform that generates mole

214 n PRC2 inhibitors through establishment of a structure-based drug design platform.

215 n on these highly conserved active sites and structure based drug design principles, a benzoylaminobe

216 hemical lead is evolved during the iterative structure-based drug design process, metabolomics can pr

217 Guided by an iterative structure-based drug design process, we have prepared an

218 As part of our structure-based drug design program, we have determined

219 est in the utility of these structures for a structure-based drug design program.

220 ally addressable cysteine-thiols, and inform structure-based drug design programs.

221 stal structures, and leading to a successful structure-based drug design project for this important i

222 Herein, a structure-based drug design protocol was employed aimed

223 Structure-based drug design relies on static protein str

224 Incorporating X-bonding into structure-based drug design requires computational model

225 In addition, structure based drug design resulted in the preparation

226 on of peptide structure-activity studies and structure-based drug design, resulting in analogues with

227 Described herein are the structure-based drug designs, robust synthetic efforts,

228 pyridine scaffold through the combination of structure-based drug design, SAR studies, and metabolite

229 e also taken advantage of the combination of structure based drug design (SBDD) to guide the optimiza

230 ified using parallel synthetic chemistry and structure-based drug design (SBDD) and has advanced into

231 Structure-based drug design (SBDD) and polymer-assisted

232 hibitors of plasmepsin using two strategies: structure-based drug design (SBDD) and structure-based v

233 Herein, we describe how structure-based drug design (SBDD) directed at optimizat

234 Structure-based drug design (SBDD) guided by structural

235 By utilizing structure-based drug design (SBDD) knowledge, a novel cl

236 Here, we integrate structure-based drug design (SBDD) principles with CLMs

237 h diverse ligands impedes the application of structure-based drug design (SBDD) programs directed to

238 Herein, we describe how structure-based drug design (SBDD) was used to enable th

239 esigned HTS campaign, multiple iterations of structure-based drug design (SBDD), and tactical linker

240 Assisted by structure-based drug design (SBDD), dramatic improvement

241 Exon20 insertion (Ex20Ins) inhibitors using structure-based drug design (SBDD), leading to the disco

242 Structure-based drug design (SBDD), synthesis, enzymolog

243 ctive covalent ERK1/2 inhibitors informed by structure-based drug design (SBDD).

244 we identify anti-VEEV agents using in silico structure-based-drug-design (SBDD) for the first time, c

245 id assembly inhibition and should facilitate structure-based drug design strategies.

246 es represent a starting point for developing structure-based drug-design strategies to target the mos

247 aling pathways), and for developing rational structure-based drug-design strategies.

248 We used a structure-based drug design strategy that begins from an

249 A structure-based drug design strategy was used to optimiz

250 Using a structure-based drug design strategy, a new class of rev

251 By using a structure-based drug design strategy, we discovered a se

252 ies of analogues of the original hit using a structure-based drug design strategy, which was enabled

253 To aid in structure-based drug design studies against toxoplasmosi

254 damental biological interest and relevant to structure-based drug design studies for antiviral compou

255 ts into subunit assembly and a framework for structure-based drug design targeting RNR.

256 are orally active factor Xa inhibitors using structure-based drug design techniques and molecular rec

257 This paper introduces a new strategy for structure-based drug design that combines high-quality d

258 Structure-based drug design, the bioavailability and pha

259 In computational structure-based drug design, the scoring functions are t

260 st superfamily of drug targets, have enabled structure-based drug design, there are no structures ava

261 igands is a prerequisite for many aspects of structure-based drug design, this is a serious limitatio

262 s was the successful application of rational structure-based drug design to address bromodomain selec

263 face involved in polymerization for rational structure-based drug design to block polymer formation.

264 We report the use of structure-based drug design to create a selective erbB-1

265 We have used combinatorial chemistry and structure-based drug design to develop a potent and subt

266 We further validated the pathway by using structure-based drug design to develop a series of novel

267 This study demonstrates the potential of structure-based drug design to develop more subtype-sele

268 m a screening campaign and optimized through structure-based drug design to give hydantoin 13.

269 genase structures that could be exploited by structure-based drug design to identify leads for novel

270 virtual screening (VS) of libraries and for structure-based drug design to identify novel agonist or

271 al structure of T. foetus HGXPRTase, we used structure-based drug design to identify several non-puri

272 binding site by using molecular docking and structure-based drug design to optimize ligand interacti

273 cribe the discovery of novel compounds using structure-based drug design to switch the mechanism of b

274 maps range from an aid in manual docking and structure-based drug design to their use in pharmacophor

275 studies underscore the feasibility of using structure-based drug design to transform a mediocre lead

276 o biological function and facilitates future structure-based drug design toward Rv3802.

277 Structure-based drug design traditionally uses static pr

278 Structure-based drug design using crystallography, confo

279 In the current report, structure-based drug design using novel N. gonorrhoeae F

280 Subsequent structure-based drug design using X-ray crystal structur

281 Her2 and were further optimized by means of structure-based drug design utilizing a set of obtained

282 Structure-based drug design was employed to optimize for

283 Structure-based drug design was performed to design comp

284 Structure-based drug design was used to guide the optimi

285 A combination of fragment screening and structure-based drug design was used to identify a hit c

286 Structure-based drug design was utilized to achieve low

287 To facilitate structure-based drug design, we conducted an x-ray cryst

288 elucidate the details of the active site for structure-based drug design, we crystallized a natural s

289 In order to facilitate structure-based drug design, we determined the high-reso

290 By structure-based drug design, we generated an orally acti

291 Additionally, using structure-based drug design, we have been able to exploi

292 Using structure-based drug design, we have designed novel pote

293 Using structure-based drug design, we have discovered BI-2852

294 Using molecular modeling as a tool for structure-based drug design, we have discovered that the

295 PH domain with the objective of carrying out structure-based drug design, we modeled the three-dimens

296 Scaffold hopping and structure-based drug design were employed to identify su

297 ster of A beta will be a tempting target for structure-based drug design when high-resolution structu

298 udies underscore the efficiency of combining structure-based drug design with combinatorial chemistry

299 Coupling structure-based drug design with the one-pot Ugi four-co

300 CA II, and this underlines the importance of structure-based drug design with this enzyme and other i