ライフサイエンスコーパス: drug design

1 ations of GPCR conformational plasticity for drug design.

2 donor has been exploited in knowledge-based drug design.

3 action provide a starting point for rational drug design.

4 tive site could be used as a mold for future drug design.

5 such information has yet to be exploited for drug design.

6 dazo[4,5-b]pyridines, a valuable scaffold in drug design.

7 nhanced sampling techniques in computational drug design.

8 nd may provide a novel target for arrhythmia drug design.

9 lack of structural information for rational drug design.

10 ngineering, supramolecular architectures and drug design.

11 may provide a powerful tool for multi-target drug design.

12 R as well as attractive targets for rational drug design.

13 selective Cif inhibitors by structure-based drug design.

14 us providing a template for further rational drug design.

15 stic understanding prohibits mechanism-based drug design.

16 protein interactions is important for better drug design.

17 ial sciences to biomolecular recognition and drug design.

18 at can be exploited to overcome obstacles in drug design.

19 s, and it can be exploited as a strategy for drug design.

20 ctive molecular target for rational anti-CoV drug design.

21 es render the former an excellent target for drug design.

22 ndicating a more complex basis for antiviral drug design.

23 ty relationship analysis and structure-based drug design.

24 anisms, and it is applied to structure-based drug design.

25 tcomes and necessitating novel approaches to drug design.

26 t simplifies and accelerates structure-based drug design.

27 sma half-life is essential for peptide-based drug design.

28 e binding but also as a potential target for drug design.

29 ould be exploited in the process of rational drug design.

30 ght that is potentially highly actionable in drug design.

31 n function determination and structure-based drug design.

32 ience helping cellular biology, medicine and drug design.

33 rs and how they may be exploited in rational drug design.

34 mechanisms that can be targeted in antiviral drug design.

35 ing might have wide-ranging implications for drug design.

36 ing unconventional nonbonded interactions in drug design.

37 immunity, inflammation, carcinogenesis, and drug design.

38 eptors provides insights useful for rational drug design.

39 structures of suitable quality for rational drug design.

40 mpound 41 through the use of structure-based drug design.

41 re playing an increasingly important role in drug design.

42 important asset in future anti-inflammatory drug design.

43 nt need for new methods that enable rational drug design.

44 useful moieties in functional materials and drug design.

45 nic drivers that are currently refractory to drug design.

46 is of tremendous value for pharmacology and drug design.

47 ets that can be targeted via structure-based drug design.

48 re-function relationship and structure-based drug design.

49 tures and providing input for fragment-based drug design.

50 the approaches used in GPCR structure based drug design.

51 bitor sensitivity, which may inform rational drug design.

52 d to be broadly applicable in fragment-based drug design.

53 dentified using rational and structure-based drug design.

54 enesis is important for rational vaccine and drug design.

55 ble expanded polyQ is not a valid target for drug design.

56 inhibitors as a platform for structure-based drug design.

57 t will lead to safer and more cost-effective drug design.

58 de novo design hit based on structure-based drug design.

59 tors is an essential tool in structure-based drug design.

60 that cause severe pathologies and for future drug design.

61 ther mechanistic analysis and anti-virulence drug design.

62 nbinding is of great practical importance in drug design.

63 otein-ligand systems and a valid support for drug design.

64 isease, making them an attractive target for drug design.

65 s as a promising starting point for rational drug design.

66 may be an effective strategy for anti-viral drug design.

67 ese pathways, with profound implications for drug design.

68 ul for physiological ligands and mimetics in drug design.

69 catalytic site followed by computer-assisted drug design.

70 molecule Parkin activators through targeted drug design.

71 ion of indole derivatives is a major goal in drug design.

72 ity for future structure based approaches to drug design.

73 id inhibitors, and this has limited rational drug design.

74 ur approach based on de novo structure-based drug design.

75 pen future possibilities for structure-based drug design.

76 h may be used for functional engineering and drug design.

77 13345 as promising candidates for allosteric drug design.

78 rve as a possible target for structure-aided drug design.

79 in activation has important implications for drug design.

80 t is currently a major target for anticancer drug design.

81 tween diseases, disease etiology research or drug design.

82 els will be useful for virtual screening and drug design.

83 pen exciting new avenues for structure-based drug design.

84 el that could be used for structure-assisted drug design.

85 vel and could be used for structure-assisted drug design.

86 cating the high relevance of this cavity for drug design.

87 es an effective pre-filtering method for new drug design.

88 r computational accuracy required to improve drug design.

89 nt FGFR4 inhibitor, through structure-guided drug design.

90 olecular target is of paramount relevance in drug design.

91 in protein ligand binding are essential for drug design.

92 water, information of utmost importance for drug design.

93 e represents a promising target for anti-HIV drug design.

94 rty space is a critical aspect of modern CNS drug design.

95 that is exploited to support structure-based drug design.

96 ion mechanism, suggesting new strategies for drug design.

97 electron cryomicroscopy for structure-based drug design.

98 presents a novel target for structure-based drug design.

99 long run to a structural basis for antiviral drug design.

100 dulation of alpha7, key pillars for rational drug design.

101 n in SERT, and provide blueprints for future drug design.

102 ptors to facilitate structure-based rational drug design.

103 facilitate structurally guided antimalarial drug design.

104 embrane and its constituents to enable novel drug designs.

105 Utilizing structure-based drug design, a novel dihydropyridopyrimidinone series wh

106 The findings demonstrate that drug design affected receptor pharmacology and suggest t

107 uld have important implications in selective drug design against a wide range of ERalpha-related dise

108 Results may be useful for newer drug design against T2DM as well as other amyloidoses an

109 the conformationally restricted peptides for drug design against T2DM has been invigorated by recent

110 f the class I FH catalytic mechanism and for drug design aimed at fighting neglected tropical disease

111 (bRo5) chemical space presents a significant drug design and development challenge to medicinal chemi

112 The role of fluorine in drug design and development is expanding rapidly as we l

113 ements that could present targets for future drug design and development of preventive vaccines.

114 es are also likely to lead to more efficient drug design and development, and ultimately safer and mo

115 rationale and lessons to learn; (4) rational drug design and development; and (5) consensus and recom

116 sents a promising lead compound for rational drug design and discovery.

117 In addition, this molecule may be used in drug design and drug delivery for PCa therapy.

118 , targets, and substrates; and mitochondrial drug design and drug delivery with a focus on the applic

119 ur theory may provide new avenues for guided drug design and elevate methods of in silico potency/act

120 Binding ligand prediction is also useful for drug design and examining potential drug side effects.

121 an 3 A is a prerequisite for structure-based drug design and for cryoEM to become widely interesting

122 omplexity, has improved ligand efficiency in drug design and has been used to progress three oncology

123 Thus, MMPs present attractive targets for drug design and have been a focus for inhibitor design f

124 ndings challenge the paradigm of anti-ErbB-2 drug design and highlight NErbB-2 as a novel target to o

125 that the capsid is a moving target will aid drug design and improve our understanding of HBV interac

126 is pivotal to achieving success in rational drug design and in other biotechnological endeavors.

127 ailable starting scaffolds for both rational drug design and library selection methods.

128 sistance from utilization of structure-based drug design and ligand bound X-ray crystal structures.

129 In this review, we outline current drug design and medicinal chemistry efforts toward the d

130 es, and recent applications of carbamates in drug design and medicinal chemistry.

131 kill sets is a common task in computer-aided drug design and medicinal chemistry.

132 protein structure facilitates computational drug design and optimization, and protein function assig

133 Through structure-based drug design and optimization, macrocyclic peptidomimetic

134 llustrate their importance in the context of drug design and organic synthesis.

135 toward human AOX (hAOX), for applications in drug design and pharmacokinetic optimization.

136 ite interplay will pave the way for improved drug design and protein design.

137 interaction analysis is an important step of drug design and protein engineering in order to predict

138 undation for applications including rational drug design and protein engineering.

139 Macrocyclization is a valuable tool for drug design and protein engineering.

140 in risk stratification and may inform future drug design and screening.

141 an almost universally desired feature within drug design and the finding might have wide-ranging impl

142 eir dynamics has wide applications including drug design and treatment outcome prediction.

143 zole antifungal drugs that are important for drug design and understanding drug resistance.

144 ion events and has practical uses in guiding drug design and understanding the structural and functio

145 sons with EV71 to facilitate structure-based drug design and vaccine development.

146 and describe a target structure relevant to drug design and vaccine efforts.

147 DT agents, their combinations with different drugs, designs and examples of in vitro applications.

148 ons for preclinical drug toxicity screening, drug design, and development.

149 causing mutations, precluded structure-based drug design, and hampered in silico investigation of the

150 erative energy, organic synthetic chemistry, drug design, and material science.

151 ubsequent optimization using structure-based drug design, and parallel medicinal chemistry led to the

152 methodology has facilitated structure-based drug design applied to GPCRs because it is possible to d

153 and selectivity employing a structure based drug design approach adhering to the principles of ligan

154 Further optimization using structure-based drug design approach resulted in discovery of potent and

155 We disclose in this paper a ligand-based drug design approach that led to the discovery of a seri

156 ion and will aid a structure-guided rational drug design approach to treating multidrug-resistant bac

157 Utilizing a structure-based drug design approach, we modified paroxetine to generate

158 Top1-TDP1 inhibitors using a structure-based drug design approach.

159 cognized that application of structure-based drug design approaches can help medicinal chemists a lon

160 for assessing their utility is that rational drug design approaches require foreknowledge of the targ

161 a combination of ligand- and structure-based drug design approaches, leading to pyridyl 4,5-dihydro-[

162 The implications of these methods in drug design are discussed.

163 The wide ranging applications of fluorine in drug design are providing a strong stimulus for the deve

164 umented phenomenon, a priori applications in drug design are relatively sparse and this interaction,

165 Implications for in particular, rational drug design, are discussed.

166 heir molecular functions that can be used in drug design, as well as the most important ongoing devel

167 could be used not only as starting points in drug design but also as tools to study the next frontier

168 These studies not only have implications for drug design but also offer a route to generate robust so

169 lution structures are essential for rational drug design, but only a few are available due to difficu

170 nhibition is a reemerging paradigm in kinase drug design, but the roles of inhibitor binding affinity

171 These results have implications in rational drug design by specifically targeting the aromatic cage

172 iviridae members--that could be targeted for drug design by using recent algorithms to specifically b

173 A interaction interface using computer-aided drug design (CADD) screens of chemical libraries.

174 Using computer-aided drug design (CADD), we sought to identify a small molecu

175 In the course of a GRK2 structure-based drug design campaign, one inhibitor (CCG215022) exhibite

176 Moreover, because obstacles to successful drug design can differ among human pathologies, limitati

177 These results demonstrate how rational drug design can improve in vivo specificity, with potent

178 ion of these strategies into structure-based drug design can minimize vulnerability to resistance, no

179 with sophisticated knowledge of contemporary drug design concepts and techniques to ensure that the f

180 he importance of free-energy calculations in drug design, confirming that META-D simulations can be u

181 An important step in structure-based drug design consists in the prediction of druggable bind

182 efore, MMPs constitute important targets for drug design, development and delivery.

183 y used as part of a rational structure-based drug design effort to improve the ITK potency of high-th

184 ned from this analysis have implications for drug design efforts aimed at modifying the binding prope

185 Drug design efforts are turning to a new generation of t

186 binding may be exploited in structure-based drug design efforts for cancer therapy.

187 onal selectivity, and fueled structure-based drug design efforts for GPCRs.

188 A and FluB PB2 and will aid structure-guided drug design efforts to identify dual inhibitors of both

189 genetics methods paves the way for rational drug design efforts to inhibit viral RNA synthesis.

190 mportant TRPA1 agonists, and will facilitate drug design efforts to modulate TRPA1.

191 sites, providing a starting point for future drug design efforts.

192 XPA-DNA interaction through structure-guided drug design efforts.

193 e efficacy of allosteric compounds in future drug design efforts.

194 nst HSP90 and application of structure-based drug design enabled rapid hit to lead progression in a p

195 Drug design exploiting such a hidden inhibitor envelope

196 Fragment-based drug design exploits initial screening of low molecular

197 a combined approach based on fragment-based drug design (FBDD) and in silico methods to design poten

198 Through fragment-based drug design focused on engaging the active site of IRAK4

199 bRo5 compounds and improve the efficiency of drug design for future projects.

200 insights into specific targets for antiviral drug design for improved efficacy.

201 These results have profound implications in drug design for kappa and perhaps other receptors, in te

202 8 can now be used as a template for rational drug design for NEET Fe-S cluster-destabilizing anticanc

203 ging genomics, structural bioinformatics and drug design for proposing innovative solutions to a worl

204 nase domains will facilitate future rational drug design for ROS1- and ALK-driven NSCLC and other mal

205 providing an opportunity for structure-based drug design for this receptor class and furthering our u

206 We used an in silico drug design functional-group mapping approach called SIL

207 Structure-based drug design has been a proven approach of efficiently de

208 Current drug design has been heavily focused on initial efficacy

209 ically enabled chemistry and structure-based drug design has resulted in a highly potent, selective,

210 he CYP51 key features important for rational drug design have remained obscure.

211 s will enable novel routes for PTP-selective drug design, important for managing diseases such as can

212 nsidered "druggable" and provide support for drug design in beyond rule of 5 space.

213 as one of the most important targets for new drug design in cancer, cardiovascular, and neurological

214 al receptor biophysical characterization for drug design in novel pain therapies.

215 identified through NMR-guided fragment-based drug design, inhibited MDA-9/Syntenin binding to EGFRvII

216 Structure-based drug design is an integral part of modern day drug disco

217 Drug design is built on the concept that key molecular t

218 of c-src that could be potentially used for drug design is predicted.

219 l and cell-based assays, and structure-based drug design is reported.

220 A major obstacle for drug design is the limited knowledge of conformational c

221 ns within a complex is especially useful for drug design, limitations of experimental techniques have

222 Using structure-based drug design, lipophilic efficiency, and physical-propert

223 biomolecular self-assembly, protein folding, drug design, materials, and catalysis.

224 Using innovative structure-based drug design methodologies, we report the development of

225 indingDB and organized for use in validating drug design methods.

226 Modern rational drug design not only deals with the search for ligands b

227 n-coupled receptors that can be targeted for drug design, not only at CCR9, but potentially extending

228 Furthermore, structure-based drug design of CA IX inhibitors so far has been largely

229 a potential focus for future structure-based drug design of chemotherapeutics against malaria.

230 e expected to facilitate the structure-based drug design of new IDO inhibitors.

231 e findings should provide a basis for future drug design of SLC13 inhibitors.

232 rovides precise information for the rational drug design of small molecule inhibitors for the treatme

233 structures provide a foundation for rational drug design of small molecule inhibitors to be used in p

234 ding can directly facilitate structure-based drug design of these targets.

235 o human ACE, suggesting that structure-based drug design offers a fruitful approach to the developmen

236 e structural and ligand data, computer-based drug design offers a number of opportunities to undertak

237 s that can serve as inputs to fragment-based drug design or serve as refinement criteria for creating

238 or glucose) as activator, opening a possible drug design path for therapeutic purposes.

239 Contour technology is a structure-based drug design platform that generates molecules using a co

240 s through establishment of a structure-based drug design platform.

241 uctures have played an important role in the drug-design process, permitting the characterization of

242 contribute to the success of TRPV1 modulator drug design programs.

243 n analysis of SAR data from a fragment-based drug design project.

244 ical free energy methods can assist rational drug design projects.

245 protein functions for biological studies and drug design, proteins should be more comprehensively and

246 Herein, a structure-based drug design protocol was employed aimed at identifying n

247 Structure-guided drug design relies on detailed structural knowledge of p

248 f a lead molecule in the context of rational drug design remains uncertain.

249 Incorporating X-bonding into structure-based drug design requires computational models for the anisot

250 d through the combination of structure-based drug design, SAR studies, and metabolite identification

251 mepsin using two strategies: structure-based drug design (SBDD) and structure-based virtual screening

252 Structure-based drug design (SBDD) guided by structural information from

253 s impedes the application of structure-based drug design (SBDD) programs directed to identifying new

254 RK1/2 inhibitors informed by structure-based drug design (SBDD).

255 -VEEV agents using in silico structure-based-drug-design (SBDD) for the first time, characterising in

256 However, the high costs of drug design, severe side effects and HCV resistance pres

257 -free kinase inhibitors, the next-generation drug design should target the substrate-binding site.

258 novel therapeutics, it complicates rational drug design, since the in vivo response to a biased agon

259 Our insights pave the way for drug design strategies targeting nAChRs involved in ion

260 stance would significantly aid treatment and drug design strategies.

261 armacophore models for melanocortin receptor drug design strategies.

262 We used a structure-based drug design strategy that begins from an inhibitor-bound

263 of the original hit using a structure-based drug design strategy, which was enabled by cocrystalliza

264 roach based on a hybrid method that includes drug design, synthetic biology, metabolomics and pharmac

265 cific binding of UM101 to the computer-aided drug design-targeted pockets in p38alpha but not p38beta

266 pH, and open up new routes to anti-infective drug design targeting [Fe4 S4 ] clusters in proteins.

267 eraction and pave the way for small-molecule drug design targeting pain and inflammation.

268 The use of structure-guided drug design techniques provided compounds that demonstra

269 However, to efficiently guide rational drug design, the binding site of BQCA needs to be conclu

270 Structure-based drug design, the bioavailability and pharmacokinetics of

271 advantage of the FcRn-albumin interaction in drug design, the interaction interface needs to be disse

272 sful application of rational structure-based drug design to address bromodomain selectivity issues (p

273 mission of malaria is key to guiding optimal drug design to aid malaria elimination.

274 ion and can provide information for rational drug design to help combat ASFV in the future.

275 ng (VS) of libraries and for structure-based drug design to identify novel agonist or antagonist lead

276 the cell and therefore incorporate rational drug design to impact antibiotic uptake.

277 nal chemists, and DMPK scientists working in drug design to increase their knowledge in the area.

278 these insights provide avenues for rational drug design to modulate the activities of these importan

279 genesis, chemical modification, and rational drug design to obtain higher potency and selectivity to

280 We used computer-aided drug design to target small molecules to a pocket near t

281 to evaluate the potential of computer-aided drug design to target this family of proteins for furthe

282 peptides, providing information for rational drug design to treat IAPP induced beta-cell death.

283 ISIS-APO(a)Rx, a second-generation antisense drug designed to reduce the synthesis of apolipoprotein(

284 Antiviral drugs designed to accelerate viral mutation rates can dr

285 olymerase, are the first clinically approved drugs designed to exploit synthetic lethality, a genetic

286 Drugs designed to increase the level of PS1 phosphorylat

287 The first drugs designed to inhibit platelets or coagulation facto

288 Current control relies on drugs designed to kill the parasite.

289 odel can be used to evaluate the efficacy of drugs designed to target specific acquired mutations in

290 xclude molecules above a size threshold, and drugs designed to target synaptic cytokines or cytotoxic

291 to reduce TG2-dependent signalling, and that drugs designed to target this site may be potent anti-ca

292 We integrate these models with existing drug-design tools to create a new technique, called Bolt

293 ction and facilitates future structure-based drug design toward Rv3802.

294 Structure-based drug design using crystallography, conformational analys

295 ture-activity relationships (SARs) and guide drug design via microisolation-structural characterizati

296 Structure-based drug design was employed to optimize for SHP2 inhibition

297 Structure-based drug design was used to guide the optimization of a seri

298 ntegrating this approach with computer-aided drug design, we explored potential ligand-binding sites

299 Using structure-based drug design, we have designed novel potent and selective

300 methods can be applied to promote in silico drug design workflows.