ライフサイエンスコーパス: drug design

1 s for studies with venom compounds, PIs, and drug design.

2 derstanding biological function and rational drug design.

3 ibility is important, especially in rational drug design.

4 target and provides a rational framework for drug design.

5 c diversity is thus important to vaccine and drug design.

6 cs of CCR2 and may also be useful for future drug design.

7 echanism in KCCs and provide a blueprint for drug design.

8 R activity, with potential impact for future drug design.

9 ructural changes, which has implications for drug design.

10 rational medicinal chemistry applications in drug design.

11 ein-ligand interactions play a vital role in drug design.

12 K(+) channels with implications for rational drug design.

13 ds with potential beneficial applications in drug design.

14 de valuable motifs in new chemical space for drug design.

15 s of EC is a powerful and versatile tool for drug design.

16 been investigated at atomic scale to inform drug design.

17 ctive BACE1 inhibitors using structure-based drug design.

18 ely tackle the challenge of multi-indication drug design.

19 hat are yet underexplored in structure-based drug design.

20 a general, powerful pathway toward rational drug design.

21 lexes is the cornerstone of structure-guided drug design.

22 , thereby suggesting strategies for rational drug design.

23 sterism and discuss consequences relevant to drug design.

24 and tuning their strength in the context of drug design.

25 butyrophilin, facilitating immunotherapeutic drug design.

26 functions, and to accelerate structure-based drug design.

27 stant proteins is a major hurdle to rational drug design.

28 l proteins, offers new avenues for antiviral drug design.

29 ill inform new approaches to structure-based drug design.

30 enicity and support further structure-guided drug design.

31 ting to both opportunities and challenges in drug design.

32 n and represents a focal point for antiviral drug design.

33 proteins and has been a target for anti-SARS drug design.

34 onsistently challenging targets in inhibitor drug design.

35 on of the AhR functionality and for rational drug design.

36 erty space can guide effective and efficient drug design.

37 ostatic complementarity is a key activity in drug design.

38 ations of GPCR conformational plasticity for drug design.

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

40 important asset in future anti-inflammatory drug design.

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

42 r computational accuracy required to improve drug design.

43 immunity, inflammation, carcinogenesis, and drug design.

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

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

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

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

48 poration of the self-assembly principle into drug design.

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

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

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

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

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

54 olecular target is of paramount relevance in drug design.

55 in protein ligand binding are essential for drug design.

56 water, information of utmost importance for drug design.

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

58 an be made early in drug discovery to enable drug design.

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

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

61 ion mechanism, suggesting new strategies for drug design.

62 electron cryomicroscopy for structure-based drug design.

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

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

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

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

67 ptors to facilitate structure-based rational drug design.

68 facilitate structurally guided antimalarial drug design.

69 action provide a starting point for rational drug design.

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

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

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

73 nhanced sampling techniques in computational drug design.

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

75 -sold drugs (e.g., esomeprazole) and used in drug design.

76 unction in studying disease pathogenesis and drug design.

77 e findings have significant implications for drug design.

78 prediction, synthesis prediction and de novo drug design.

79 d fill the knowledge gap for structure-based drug design.

80 d INSTIs to be leveraged for structure-based drug design.

81 d provide relevant insights for ECR-targeted drug design.

82 nslational value in guiding disease-specific drug design.

83 SODs a possible target for future antifungal drug design.

84 ting alpha-helix backbone in structure-based drug design.

85 llel medicinal chemistry and structure-based drug design.

86 aling are poorly understood but critical for drug design.

87 allenges associated with dose prediction for drug design.

88 ntial application in medicinal chemistry and drug design.

89 formational ensembles of protein targets for drug design.

90 f molecules with potential opportunities for drug designs.

91 embrane and its constituents to enable novel drug designs.

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

93 nowledge opens a new door to structure-based drug design against a repertoire of eFGF-associated meta

94 -causing mutations, and a means for rational drug design against cardiovascular disease and obesity.

95 ity information for on-going structure-based drug design against SARS-CoV-2 main protease.

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

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

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

99 s a valuable addition to currently available drug design algorithms.

100 ion for structure-assisted and computational drug design, allowing precise tailoring of inhibitors to

101 is Review introduces fundamental concepts of drug design and applications, with particular emphasis o

102 nd molecular design for crystal engineering, drug design and bio-macromolecular processes.

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

104 ocation not only should be a guiding role in drug design and development due to potential molecular t

105 This approach has opened up new avenues in drug design and development resulting in more efficient

106 emerged as a particularly important tool in drug design and development, and flexible ligand docking

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

108 utic relevance and noteworthy in prospective drug design and development.

109 ion of privileged substructures needed for a drug design and discovery campaign is highly desirable.

110 cial for many areas of bioscience, including drug design and enzyme engineering.

111 nsidering the new challenges in ion channels drug design and focusing on the implementation of comput

112 e led to therapeutic developments, including drug design and gene therapy.

113 have direct implications for structure-based drug design and GPCR engineering.

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

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

116 ific case studies, including structure-based drug design and lead optimization, will be outlined.

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

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

119 ctivity, thus identifying targets for future drug design and mechanisms for hair cell toxicity.

120 he pathways, which may lead to more accurate drug design and more effective treatment strategies.

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

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

123 ith potential applications in peptidomimetic drug design and protein folding.

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

125 XIa through a combination of structure-based drug design and traditional medicinal chemistry led to t

126 f CDR is crucial in both guiding anti-cancer drug design and understanding cancer biology.

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

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

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

130 tivity relationships (SARs), structure-based drug design, and optimization of pharmacokinetic propert

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

132 terface can inform target prioritization and drug design, and serves as a navigation tool for medicin

133 anism-based inhibitor (N3) by computer-aided drug design, and then determined the crystal structure o

134 This structure-based drug design approach has led to the discovery of novel m

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

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

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

138 A structure-based drug design approach was used to elaborate the 5H-imidaz

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

140 Using a structure-based drug design approach, we were able to modify our origina

141 toxins with targeted blockers is a promising drug design approach.

142 ructure determinations aided structure-based drug design approaches and clarified the effect of activ

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

144 This perspective focuses on rational drug design approaches to modulate AO-mediated metabolis

145 anoid models that can complement traditional drug design approaches to test clinically meaningful hyp

146 Additionally, guidelines for drug design are derived from common features found in ex

147 oitation of this vulnerability in antifungal drug design are discussed.

148 .1.1]pentanes (BCPs) are important motifs in drug design as surrogates for p-substituted arenes and a

149 Using structure-based drug design based on a number of X-ray cocrystal structu

150 OAT3 drugs; this suggests the feasibility of drug design based on knockout metabolomics of drug trans

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

152 t structures, GQs are attractive targets for drug design, but greater insight into GQ folding pathway

153 computational approaches and computer-aided drug design (CADD) to study nutrient transporters.

154 to conduct isoform-specific structure-based drug design campaigns.

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

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

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

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

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

160 ocatalytic defluorination, which may inspire drug design considerations and environmental remediation

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

162 The applications of fluorine in drug design continue to expand, facilitated by an improv

163 the targets from the last round of the D3R (Drug Design Data Resource) Grand Challenge.

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

165 s, very important to medicinal chemistry and drug design due to not only their bioisosterism to carbo

166 ive to monoclonal antibodies in research and drug design due to their small size, ease of production,

167 of BTV transcription and hindering rational drug design effort targeting this essential enzyme.

168 proton channel has necessitated a continued drug design effort, supported by a sustained study of th

169 ascade is limited, hindering structure-based drug design efforts that target sGC to improve the manag

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

171 he mechanism of proton conduction and future drug design efforts.

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

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

174 otons, with critical implications for future drug design efforts.

175 his study shows that oxetanes can be used as drug design elements for directing metabolic clearance v

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

177 Structure-based drug design enabled the discovery of 8, HTL22562, a calc

178 Structure and property based drug design enabled the identification of protein-ligand

179 stic basis for exploitation in albumin-based drug designs engineered to optimise this process.

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

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

182 which may be exploited in future therapeutic drug design for cocaine use disorder.

183 e mechanism of action of I942 may facilitate drug design for EPAC-related diseases.

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

185 emical principles involved in small molecule drug design for misfolded proteins in anticancer therapy

186 ve agents are valid candidates for antitumor drug design for pediatric malignancies driven by the MYC

187 o-EM could play a role in structure-assisted drug design for RNA.

188 -XGBoost also plays an important role in new drug design for the treatment of related diseases.

189 ibitor activity data and can inform rational drug design for this important antibiotic target.

190 cial structural and functional insights into drug designs for inhibiting HBV replication and treating

191 inant effector mechanism in driving rational drug designs for next-generation immunotherapies.

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

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

194 Structure-based drug design has been applied to an increasing number of

195 lable for this enzyme show, chemotherapeutic drug design has centered on stopping the catalytic activ

196 o showcase how a "multitargeted" approach to drug design has led to new families of metallodrugs whic

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

198 Medicinal chemistry and, in particular, drug design have often been perceived as more of an art

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

200 anic compounds are not conducive to tailored drug design, hence, fundamental mechanistic research is

201 ractive starting point for a structure-based drug design hit-to-lead program.

202 -phenylpyrrole 20, guided by structure-based drug design, identified 20z as the most potent compound

203 cesses, such as signal transduction, de novo drug design, immune responses, and enzymatic activities.

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

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

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

207 Using structure-based drug design in conjunction with a focused in vitro absor

208 icking of TM ions in biological systems, and drug design in metalloprotein platforms.

209 increasingly used in medicinal chemistry and drug design in order to establish key drug-target intera

210 In order to guide future drug design in this field, highlights from molecular mod

211 id receptors with potential implications for drug design in this important therapeutic target.

212 This has heralded a new era in drug design in which we are moving from a single- toward

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

214 The multitarget approach in drug design is a powerful strategy in tackling the multi

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

216 Drug design is catered for by updates from the IUPHAR/BP

217 structures for accurate GPCR structure-based drug design is demonstrated by the different growing vec

218 nt of squaramides as bioisosteres within the drug design landscape.

219 Structure and computer-assisted drug design led to the identification of a novel series

220 que properties that make them attractive for drug design, miniproteins can be effectively utilized ag

221 including proposing strategies for improved drug design, more nuanced patient selection, and optimiz

222 is one of the first examples of intelligent drug design, multiple mechanisms potentially contribute

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

224 ating of TASK channels and the basis for the drug design of a new class of potent blockers targeting

225 ide a rational framework for structure-based drug design of broadly cross-reactive inhibitors targeti

226 in complexes and the related structure-based drug design of integrin inhibitors.

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

228 tentially valuable input for structure-based drug design of new NAMs.

229 n greatly contributed to the structure-based drug design of novel inhibitor classes.

230 nd is a great aid toward the structure-based drug design of potent inhibitors for AC, providing the d

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

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

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

234 y advanced the mechanistic understanding and drug design opportunities for this protein family.

235 .g. for the synthesis of cyclic peptides for drug design or for protein engineering.

236 ents of allosteric binding sites, and extend drug design possibilities in pLGICs with an accessible v

237 ly positive, which is particularly useful in drug design practice.

238 ructure-based computational and experimental drug design procedures.

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

240 cysteine-thiols, and inform structure-based drug design programs.

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

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

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

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

245 scriptomic dose-response data in toxicology, drug design, risk assessment and translational research.

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

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

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

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

250 eptide could provide a scaffold for rational drug design strategies for allosteric nAChR modulation.

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

252 Employing structure- and QSAR-based drug design strategies, we rationally designed, synthesi

253 tarting point for developing structure-based drug-design strategies to target the most severe strains

254 to CA II showed the validity of the adopted drug design strategy as specific moieties within the lig

255 Here, a drug design strategy based on the observation of (dis)si

256 A drug design strategy is here reported, which took SAC an

257 Using a structure-based drug design strategy, a new class of reversible USP7 inh

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

259 reasing interest in covalent inhibition as a drug design strategy.

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

261 -NTD, which may provide a basis for rational drug design targeting BILBO1 to combat T. brucei infecti

262 ay for future mechanistic study and rational drug design targeting hSOAT1 and other mammalian MBOAT f

263 Rational drug design targeting ion channels is an exciting and al

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

265 tes have provided further guidance to ligand drug design that includes a primary pharmacophore (PP),

266 and have important implications for rational drug design that targets these receptors.

267 f drug targets, have enabled structure-based drug design, there are no structures available for 87% o

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

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

270 emonstrates the potential of structure-based drug design to develop more subtype-selective GPCR ligan

271 lterations is crucial for clinical trial and drug design to enable appropriate therapeutic targeting.

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

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

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

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

276 using molecular docking and structure-based drug design to optimize ligand interactions with the OX1

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

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

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

280 biological interest, including as anticancer drugs designed to cleave intracellular biomolecules by O

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

282 Drugs designed to increase the level of PS1 phosphorylat

283 Drugs designed to target the genetic alterations that dr

284 owever, TASK channels remain unexplored, and drugs designed to target these channels are poorly selec

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

286 present findings should facilitate rational drug design toward precise modulation of the endocannabi

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

288 some of the possibilities and limitations of drug design using machine intelligence.

289 urther optimized by means of structure-based drug design utilizing a set of obtained complex crystal

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

291 linical use, by combining structure-assisted drug design, virtual drug screening and high-throughput

292 To facilitate structure-based drug design, we conducted an x-ray crystallographic stud

293 In order to facilitate structure-based drug design, we determined the high-resolution crystal s

294 Using structure-based drug design, we have discovered BI-2852 (1), a KRAS inhi

295 To evaluate their suitability in drug design, we synthesized a series of N-trifluoromethy

296 Scaffold hopping and structure-based drug design were employed to identify substituted 4-amin

297 strategy for multiparameter optimization in drug design, whereby substantial improvements in a varie

298 e been refined and implications for rational drug design with halogens further discussed.

299 east GGPPS (yGGPPS), hampering computational drug design with metal-binding pharmacophores (MBP).

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