1 Our approach, which combines
fragment based and virtual screening, is rapid and cost
2 The combination of
fragment-based and high-throughput screening with struct
3 We performed
fragment-based and high-throughput screens against an am
4 of distinct low affinity hits generated from
fragment-based and in silico screening exercises in conc
5 with other discovery technologies, including
fragment-based and virtual screening.
6 Recently, using a
fragment-based approach and X-ray crystallography, we re
7 We report here how a
fragment-based approach can be used to identify chemical
8 Fragment hopping, a new
fragment-based approach for de novo inhibitor design foc
9 The work demonstrates the utility of a
fragment-based approach for identifying bacterial slidin
10 tability of a classical and well established
fragment-based approach for modeling of segments into cr
11 undertaking lead compound discovery using a
fragment-based approach for therapeutic purposes for SOD
12 In a
fragment-based approach guided by NMR, ligands binding t
13 A distinct
fragment-based approach has been established to identify
14 We have used a
fragment-based approach on malate synthase (GlcB) from M
15 ly reported pyrrolamide antibacterials and a
fragment-based approach targeting the ATP binding site o
16 We report here on a
fragment-based approach that allowed us to develop inhib
17 We report here the first use of a
fragment-based approach to directly target the KEAP1 Kel
18 Here we describe the development of a
fragment-based approach to discover and optimize bioacti
19 In this paper, we have used a
fragment-based approach to probe "hot spots" at the cofa
20 Using template screening, a
fragment-based approach to small molecule hit generation
21 In this work, a
fragment-based approach was employed with the merging of
22 So far, no successful
fragment-based approach was reported against this target
23 nding domain highlighted the challenges of a
fragment-based approach when applied to this particular
24 Here, following an NMR
fragment-based approach, SAR by ILOEs, we report on comp
25 Using a
fragment-based approach, we discovered a small heterocyc
26 ase (also known as TNK2) using an innovative
fragment-based approach.
27 discovery of novel SIRT2 inhibitors using a
fragment-based approach.
28 itors of the bromodomain of ATAD2, we used a
fragment-based approach.
29 efficients (log P) calculated according to a
fragment-based approach.
30 ead compounds for subsequent optimization by
fragment based approaches.
31 Fragment-based approaches are used routinely to discover
32 he bit strings are in accord with the use of
fragment-based approaches for the prediction of carcinog
33 Fragment-based approaches have added to the arsenal of t
34 e known methods of RNA binder discovery with
fragment-based approaches have been fruitful, as a few b
35 Fragment-based approaches have provided a new paradigm f
36 Small molecules discovered by
fragment-based approaches to drug design also bind at th
37 analysis of high-throughput screening hits,
fragment-based approaches to drug discovery, and even co
38 By use of
fragment-based approaches, a compound with millimolar af
39 t ligands of this protein, we have developed
fragment-based approaches.
40 mary High-throughput Screening (HTS) tool in
fragment-based approaches.
41 A novel and efficient
fragment-based assembly of symmetrical bis-peptidotraizo
42 A
fragment-based biochemical analysis approach is used her
43 her support for its structure and facilitate
fragment-based biological studies, we developed an effic
44 However, the Fab'
fragment-based biosensor displayed better regenerability
45 ntly demonstrated that single-chain variable
fragment-based bispecific chemically self-assembled nano
46 We further combine
fragment-based chemical proteomics with phenotypic scree
47 A
fragment-based chemical screen led to the identification
48 Using a
fragment-based chemistry strategy, we have generated LY2
49 We herein present a novel
fragment-based combinatorial strategy for the optimizati
50 ome by combining NP-centered strategies with
fragment-based compound design through combination of NP
51 The
fragment-based conformation sampling method (e.g. FARNA)
52 m by integrating DCA-predicted contacts into
fragment-based conformation sampling.
53 Fragment-based covalent ligand discovery provides a grea
54 Our results illustrate the power of
fragment-based covalent ligand screening to discover lea
55 cysteine of the catalytic subunit HOIP using
fragment-based covalent ligand screening.
56 We combined
fragment-based crystallography screening with an iterati
57 A
fragment-based data-mining and sequence statistical infe
58 tides by a pharmacophore-driven strategy for
fragment-based de novo design, has been established as a
59 ity space, thereby proposing a first step to
fragment-based design approaches targeting orphan caviti
60 re designed utilizing molecular modeling and
fragment-based design based upon the known protein phosp
61 al space of 10(22) compounds illustrate that
fragment-based design enables enumeration of all molecul
62 putational technologies, crystallography, or
fragment-based design equip multitarget compound develop
63 Computational
fragment-based design of novel pteridine derivatives alo
64 rovides important information for the future
fragment-based design of selective NOS inhibitors.
65 Fragment-based design was used to guide derivatization o
66 Crystal structures were consistent with the
fragment-based design, enabling further optimization to
67 c inhibitors to this emerging drug target by
fragment-based design.
68 fficient coverage of chemical space, such as
fragment-based design.
69 Genetically encoded
fragment-based discovery (GE-FBD) uses selection of phag
70 A
fragment-based discovery approach was employed to design
71 t that molecular docking screening can guide
fragment-based discovery of selective ligands even if th
72 of the CREBBP bromodomain were identified by
fragment-based docking.
73 d/Couple/Pair, Initiate/Propagate/Terminate,
Fragment-Based Domain Shuffling, Two-Directional Synthes
74 Fragment based drug discovery (FBDD) is a widely used to
75 We used a combined approach based on
fragment-based drug design (FBDD) and in silico methods
76 By virtual screening using a
fragment-based drug design (FBDD) approach, 33 fragments
77 Fragment-based drug design (FBDD) has emerged as a power
78 A new
fragment-based drug design (FBDD) strategy, in silico si
79 Fragment-based drug design (FBDD), using fragments as st
80 idization of two lead scaffolds derived from
fragment-based drug design and optimized for CHK1 potenc
81 Fragment-based drug design exploits initial screening of
82 Through
fragment-based drug design focused on engaging the activ
83 Fragment-based drug design has introduced a bottom-up pr
84 Fragment-based drug design is heavily dependent on the o
85 Our approach contrasts with most
fragment-based drug design methodology where solution ac
86 edicts fragments that can serve as inputs to
fragment-based drug design or serve as refinement criter
87 A
fragment-based drug design paradigm has been successfull
88 ze a Free-Wilson analysis of SAR data from a
fragment-based drug design project.
89 Current
fragment-based drug design relies on the efficient explo
90 This observation runs counter to the lore in
fragment-based drug design that all fragment elaboration
91 ceptor templates offered novel extensions of
fragment-based drug design that were applicable to multi
92 PDZ1i (113B7), identified through NMR-guided
fragment-based drug design, inhibited MDA-9/Syntenin bin
93 d protein structures and providing input for
fragment-based drug design.
94 can be expected to be broadly applicable in
fragment-based drug design.
95 t leads that are being considered for use in
fragment-based drug design.
96 ext of an academic fragment library used for
fragment-based drug discovery (FBDD) and two larger comp
97 A
fragment-based drug discovery (FBDD) approach was utiliz
98 Fragment-based drug discovery (FBDD) continues to evolve
99 The increasing use of
fragment-based drug discovery (FBDD) demands that these
100 Herein, we present a two-phase,
fragment-based drug discovery (FBDD) effort in which we
101 Fragment-based drug discovery (FBDD) has become a widely
102 Fragment-based drug discovery (FBDD) has become an estab
103 Although
fragment-based drug discovery (FBDD) has been successful
104 Fragment-based drug discovery (FBDD) has emerged as a su
105 Fragment-based drug discovery (FBDD) has grown and matur
106 Fragment-based drug discovery (FBDD) has led to dozens o
107 Fragment-based drug discovery (FBDD) has proven to be an
108 Fragment-based drug discovery (FBDD) has successfully le
109 Fragment-based drug discovery (FBDD) is a key strategy e
110 Fragment-based drug discovery (FBDD) is a powerful appro
111 Fragment-Based Drug Discovery (FBDD) is a powerful strat
112 Fragment-based drug discovery (FBDD) is a very effective
113 Fragment-based drug discovery (FBDD) is contingent on th
114 The popularity of
fragment-based drug discovery (FBDD) is demonstrated by
115 Fragment-based drug discovery (FBDD) is now well-establi
116 Fragment-based drug discovery (FBDD) is well suited for
117 Fragment-based drug discovery (FBDD) permits efficient s
118 Fragment-based drug discovery (FBDD) relies on the premi
119 y of potential fragments for (19)F NMR-based
fragment-based drug discovery (FBDD) was synthesized.
120 By utilization of
fragment-based drug discovery (FBDD), a new class of inh
121 bitors/ligand would greatly aid in iterative
fragment-based drug discovery (FBDD).
122 Fragment-based drug discovery and continuous improvement
123 c drugs and protein domains, is important in
fragment-based drug discovery and drug repositioning.
124 functionalized small molecules suitable for
fragment-based drug discovery and the cystic fibrosis C2
125 A novel
fragment-based drug discovery approach is reported which
126 scribe the application of a structure-guided
fragment-based drug discovery approach to the design of
127 A
fragment-based drug discovery approach was used to targe
128 Efficient
fragment-based drug discovery approaches to tackle PPIs
129 Although
fragment-based drug discovery benefits immensely from ac
130 n constants KD > 1 mM that are important for
fragment-based drug discovery but may escape detection b
131 A
fragment-based drug discovery campaign against human cas
132 The hit validation stage of a
fragment-based drug discovery campaign involves probing
133 le of a gene-to-clinic paradigm enabled by a
fragment-based drug discovery effort.
134 ion of hot spots, a necessary predecessor of
fragment-based drug discovery efforts.
135 s communication we review the application of
fragment-based drug discovery for the successful identif
136 mental and computational platform to exploit
fragment-based drug discovery for this important gene su
137 Fragment-based drug discovery has become a powerful meth
138 Fragment-based drug discovery has emerged as a powerful
139 At the same time
fragment-based drug discovery has matured into a powerfu
140 Fragment-based drug discovery has played an important ro
141 This approach can facilitate
fragment-based drug discovery in obtaining structural in
142 Fragment-based drug discovery is a popular approach in t
143 Fragment-based drug discovery is a strategy widely used
144 Fragment-based drug discovery is an increasingly popular
145 Fragment optimizations in nearly 150
fragment-based drug discovery programs reported in the l
146 rvations provide optimization guidelines for
fragment-based drug discovery programs.
147 e used structure-based virtual screening and
fragment-based drug discovery to identify compounds like
148 To develop active inhibitors of GLO1,
fragment-based drug discovery was used to identify fragm
149 In
fragment-based drug discovery, the weak affinities exhib
150 that is compatible with the requirements of
fragment-based drug discovery, we have developed a surro
151 ecently, use of structure-guided design with
fragment-based drug discovery, which reduces the size of
152 t this scaffold is a poor starting point for
fragment-based drug discovery.
153 g methodologies for the hit-to-lead phase in
fragment-based drug discovery.
154 tion and optimization of LDH-A inhibitors by
fragment-based drug discovery.
155 h can prove valuable for the early stages of
fragment-based drug discovery.
156 i)>100 muM, making it a viable technique for
fragment-based drug discovery.
157 e will identify and inform best practices in
fragment-based drug discovery.
158 ted from a seed to mimic R-group strategy or
fragment-based drug discovery.
159 nd-order Moller-Plesset perturbation theory,
fragment-based electronic structure methods, and diffusi
160 Algorithms used for this purpose include
fragment-based fingerprint and graph-based maximum commo
161 Fragment-based fingerprints reveal the metabolome as a c
162 Compared to FK506, the
fragment-based FKBP12 inhibitors developed herein posses
163 Resulting QSARs are two-dimensional (2D)
fragment-based group contribution models.
164 To address this challenge we developed a
fragment based high-resolution peptide-protein docking p
165 e inhibitor of EphB4 discovered in silico by
fragment-based high-throughput docking combined with exp
166 chemotypes of CREBBP bromodomain ligands by
fragment-based high-throughput docking.
167 e BET family and bromodomain target class to
fragment-based hit discovery and structure-based lead op
168 e new HL(N) QSARs are compared to another 2D
fragment-based HL(N) QSAR developed with expert judgment
169 We have applied this
fragment-based hyphenated MS technology to oligosacchari
170 To generate a dual-modality antibody
fragment-based imaging agent, the DML was labeled with t
171 and glycopeptides using both intact IMS and
fragment-based IMS glycan sequencing experiments in posi
172 esign, has been established as a new type of
fragment-based inhibitor design.
173 Here we describe the first comprehensive
fragment-based inhibitor exploration of an HSP70 enzyme,
174 Fragment based lead discovery (FBLD) by NMR combined wit
175 Fragment based lead generation, augmented by crystal str
176 A bottleneck in
fragment-based lead development is the lack of systemati
177 Fragment-based lead discovery (FBLD) has become a prime
178 Fragment-based lead discovery (FBLD) holds great promise
179 The increasing use of
fragment-based lead discovery (FBLD) in industry as well
180 A
fragment-based lead discovery approach was used to gener
181 Fragment-based lead discovery constructs drug leads from
182 Fragment-based lead discovery has become a fundamental a
183 Fragment-based lead discovery has emerged as a leading d
184 Fragment-based lead discovery has emerged as one of the
185 Fragment-based lead discovery has over the years matured
186 Fragment-based lead discovery is a usual strategy in dru
187 Fragment-based lead discovery is becoming an increasingl
188 Fragment-based lead discovery was applied to tRNA-guanin
189 n structure-guided target identification and
fragment-based lead discovery with efforts to develop ne
190 w, I describe how a variety of approaches in
fragment-based lead discovery--including NMR, X-ray crys
191 this manuscript we report our progress using
fragment-based lead generation (FBLG), assisted by X-ray
192 A
fragment-based lead generation campaign identified weak
193 s was selected as the starting point for our
fragment-based lead generation efforts.
194 Fragment-based lead generation has led to the discovery
195 Fragment-based lead generation has proven to be an effec
196 y stages of drug discovery, particularly for
fragment-based lead generation.
197 ructural and functional features relevant to
fragment-based lead identification programs.
198 and a bis-carboxyphenyl were then assayed as
fragment-based leads, which procured selective inhibitio
199 Using a structure-guided and
fragment-based library approach, we identified a novel h
200 gests broad applicability of the reaction in
fragment-based library design.
201 Fragment-based ligand design and covalent targeting of n
202 e applied a structure- and biophysics-driven
fragment-based ligand design strategy to discover a nove
203 ptic sites were identified experimentally by
fragment-based ligand discovery and computationally by l
204 Here, we probed tunability of SuTEx for
fragment-based ligand discovery by modifying the adduct
205 Fragment-based ligand discovery can identify small-molec
206 Chemical proteomics has advanced
fragment-based ligand discovery toward cellular systems,
207 ecently described a strategy that integrates
fragment-based ligand discovery with chemical proteomics
208 Here, we describe a platform that marries
fragment-based ligand discovery with quantitative chemic
209 istic chunk-learning model, whereas a simple
fragment-based memory-trace model that counts occurrence
210 To our knowledge, this is the first
fragment-based method for structure-based transcription
211 Substrate activity screening (SAS) is a
fragment-based method for the rapid development of novel
212 A new
fragment-based method for the rapid development of novel
213 To this end, we present a novel
fragment-based method using sets of structurally similar
214 tackle these challenging targets: the use of
fragment based methods to explore the chemical space, st
215 potent and selective Mcl-1 inhibitors using
fragment-based methods and structure-based design.
216 ribe the discovery of Mcl-1 inhibitors using
fragment-based methods and structure-based design.
217 n de novo protein structure prediction since
fragment-based methods are one of the most successful ap
218 ropose to address some of the limitations of
fragment-based methods by integrating structural constra
219 These results demonstrate that
fragment-based methods can be a highly feasible approach
220 Fragment-based methods have been shown to be a useful ap
221 The success of
fragment-based methods is highly dependent on the identi
222 The approach differs from other
fragment-based methods that use only single backbone fra
223 r in size compared to the ones used in other
fragment-based methods, the proposed modeling algorithm,
224 xperiments to bind VPg, using grid-based and
fragment-based methods.
225 ic assumptions of commonly used particle- or
fragment-based models for describing van der Waals (vdW)
226 work demonstrates the power of an in silico
fragment-based molecular design approach in the discover
227 dy, we report the application of the de novo
fragment-based molecular design program SPROUT to the di
228 A
fragment-based NMR screening strategy was applied to ide
229 Fragment-based NMR screening, X-ray crystallography, str
230 ich dimethylaminosulfinate ((SO2)N(CH3)2(-))
fragment, based on inspection of computed natural charge
231 s for collisional activation and to disperse
fragments based on differences in mobility prior to MS a
232 g technique which detects differences in DNA
fragments based on differential melting behavior, were u
233 Furthermore, we designed a set of protein
fragments based on extensive mutagenesis analyses of the
234 dentification of rRNA genes from metagenomic
fragments based on hidden Markov models (HMMs).
235 ntification by forming distinctive headgroup
fragments based on the number of (13)C atoms incorporate
236 ped to size unknown single-stranded (ss) DNA
fragments based on their electrophoretic mobilities, whe
237 ion, then calculates the plausibility of the
fragments based on their fragmentation pathways, and fin
238 We guide the selection of protein
fragments based on these characteristics to optimize hig
239 yrrolopyrrole (DPP) dyes, and electron donor
fragments based on triarylamine.
240 We have prepared five DNA
fragments, based on the 160-bp tyrT sequence, which cont
241 Five peptide
fragments, based on the C-terminal sequence of bombesin
242 Our new
fragment-based pentamer algorithm and simplified energy
243 n average than those generated by a standard
fragment-based predictor, we believe it should be consid
244 uQlust can also be used in conjunction with
fragment-based profiles in order to cluster structures o
245 plate structures are not available, usage of
fragment-based protein structure prediction becomes the
246 hen homologous structures are not available,
fragment-based protein structure prediction has become t
247 Using Rosetta, a state-of-the-art
fragment-based protein structure prediction package, we
248 g an enhanced version of the popular Rosetta
fragment-based protein structure prediction tool.
249 sed during the fragment insertion process of
fragment-based protein structure prediction.
250 t should be considered before conducting any
fragment-based protein structure prediction.
251 Fragment-based QSAR analyses relating the polar termini
252 g (RosettaES), an automated tool that uses a
fragment-based sampling strategy for de novo model compl
253 ndependent experimental approaches: in vitro
fragment-based screen via differential scanning fluorime
254 lazin-1(2H)-one hit was identified through a
fragment-based screen, followed by X-ray crystallography
255 ered hot spots in the target protein using a
fragment-based screen, identified the amino acid that bi
256 sferase (NAMPT) enzyme were identified using
fragment-based screening and structure-based design tech
257 AZD3839 was identified using
fragment-based screening and structure-based design.
258 interacting with KHK were discovered through
fragment-based screening and subsequent optimization usi
259 A
fragment-based screening approach incorporating X-ray co
260 A multidisciplinary,
fragment-based screening approach involving protein ense
261 Here we present a
fragment-based screening approach to discover noncatecho
262 Using our
fragment-based screening approach, we identified nonpept
263 Using a
fragment-based screening approach, we uncovered an allos
264 ng high concentration biochemical assays and
fragment-based screening assisted by structure-guided de
265 A
fragment-based screening campaign using a combination of
266 Fragment-based screening can catalyze drug discovery by
267 s work we explore the possibilities of using
fragment-based screening data to prioritize compounds fr
268 uccessful in prioritizing HTS libraries from
fragment-based screening data.
269 Fragment-based screening has emerged as a powerful appro
270 Fragment-based screening has led to the discovery of ora
271 Fragment-based screening identified 7-azaindole as a pro
272 Fragment-based screening in human cells thus provides an
273 Fragment-based screening methods can be used to discover
274 Using
fragment-based screening of a focused fragment library,
275 Here we report a
fragment-based screening programme against tankyrase ARC
276 ational and experimental high-throughput and
fragment-based screening strategies to locate small-mole
277 The application of
fragment-based screening techniques to cyclin dependent
278 Here,
fragment-based screening using X-ray crystallography pro
279 By combining
fragment-based screening with virtual fragment linking a
280 tablishing high-throughput screening assays,
fragment-based screening, and structure-guided ligand de
281 A
fragment-based screening, reporter gene assay, and pharm
282 ons for enthalpy array technology, including
fragment-based screening, secondary assays, and thermody
283 In
fragment-based screening, the choice of the best suited
284 y against CHK2 were previously identified by
fragment-based screening.
285 s containing highly sp(3)-rich skeletons for
fragment-based screening.
286 potent than typically discovered in today's
fragment-based screens can consistently be identified fr
287 the potential-energy surface with efficient,
fragment-based searching.
288 the range of one second or even less, these
fragment-based selectin antagonists show t1/2 of several
289 mini-HTS on 4000 compounds selected using 2D
fragment-based similarity and 3D pharmacophoric and shap
290 emical and biophysical assays in our ongoing
fragment-based small-molecule inhibitor programme and th
291 Here, we have adopted a
fragment-based strategy that allowed us to obtain high-q
292 elective chymase inhibitors, developed using
fragment-based,
structure-guided linking and optimizatio
293 addition, a series of potential ligands from
fragment-based studies were used as a test for nanoESI M
294 hough the problem was more pronounced in the
fragment-based studies.
295 egin to unravel closantel's effects, a retro-
fragment-based study was used to define structural eleme
296 ibodies/ethanolamine) and one optimized Fab'
fragment-based surface (TUBTS/Fab' fragments) were teste
297 e, we describe the discovery of a hit from a
fragment-based targeted array.
298 on, PROSPECTOR_4, and a new local structural
fragment-based threading algorithm, STITCH, implemented
299 Here, we describe a
fragment-based unbiased nuclear magnetic resonance drug
300 dent acquisition (DDA) chooses which ions to
fragment based upon intensities observed in MS1 survey s