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 Fragment hopping, a new
fragment-based approach for de novo inhibitor design foc
8 The work demonstrates the utility of a
fragment-based approach for identifying bacterial slidin
9 tability of a classical and well established
fragment-based approach for modeling of segments into cr
10 undertaking lead compound discovery using a
fragment-based approach for therapeutic purposes for SOD
11 In a
fragment-based approach guided by NMR, ligands binding t
12 We have used a
fragment-based approach on malate synthase (GlcB) from M
13 ly reported pyrrolamide antibacterials and a
fragment-based approach targeting the ATP binding site o
14 We report here on a
fragment-based approach that allowed us to develop inhib
15 We report here the first use of a
fragment-based approach to directly target the KEAP1 Kel
16 In this paper, we have used a
fragment-based approach to probe "hot spots" at the cofa
17 Using template screening, a
fragment-based approach to small molecule hit generation
18 So far, no successful
fragment-based approach was reported against this target
19 nding domain highlighted the challenges of a
fragment-based approach when applied to this particular
20 Here, following an NMR
fragment-based approach, SAR by ILOEs, we report on comp
21 discovery of novel SIRT2 inhibitors using a
fragment-based approach.
22 itors of the bromodomain of ATAD2, we used a
fragment-based approach.
23 efficients (log P) calculated according to a
fragment-based approach.
24 ase (also known as TNK2) using an innovative
fragment-based approach.
25 ead compounds for subsequent optimization by
fragment based approaches.
26 Fragment-based approaches are used routinely to discover
27 he bit strings are in accord with the use of
fragment-based approaches for the prediction of carcinog
28 Fragment-based approaches have added to the arsenal of t
29 Fragment-based approaches have provided a new paradigm f
30 Small molecules discovered by
fragment-based approaches to drug design also bind at th
31 analysis of high-throughput screening hits,
fragment-based approaches to drug discovery, and even co
32 By use of
fragment-based approaches, a compound with millimolar af
33 t ligands of this protein, we have developed
fragment-based approaches.
34 mary High-throughput Screening (HTS) tool in
fragment-based approaches.
35 her support for its structure and facilitate
fragment-based biological studies, we developed an effic
36 However, the Fab'
fragment-based biosensor displayed better regenerability
37 We further combine
fragment-based chemical proteomics with phenotypic scree
38 A
fragment-based chemical screen led to the identification
39 Using a
fragment-based chemistry strategy, we have generated LY2
40 We herein present a novel
fragment-based combinatorial strategy for the optimizati
41 The
fragment-based conformation sampling method (e.g. FARNA)
42 Fragment-based covalent ligand discovery provides a grea
43 We combined
fragment-based crystallography screening with an iterati
44 tides by a pharmacophore-driven strategy for
fragment-based de novo design, has been established as a
45 rovides important information for the future
fragment-based design of selective NOS inhibitors.
46 Fragment-based design was used to guide derivatization o
47 Crystal structures were consistent with the
fragment-based design, enabling further optimization to
48 c inhibitors to this emerging drug target by
fragment-based design.
49 Genetically encoded
fragment-based discovery (GE-FBD) uses selection of phag
50 t that molecular docking screening can guide
fragment-based discovery of selective ligands even if th
51 of the CREBBP bromodomain were identified by
fragment-based docking.
52 Fragment based drug discovery (FBDD) is a widely used to
53 We used a combined approach based on
fragment-based drug design (FBDD) and in silico methods
54 By virtual screening using a
fragment-based drug design (FBDD) approach, 33 fragments
55 A new
fragment-based drug design (FBDD) strategy, in silico si
56 idization of two lead scaffolds derived from
fragment-based drug design and optimized for CHK1 potenc
57 Fragment-based drug design exploits initial screening of
58 Through
fragment-based drug design focused on engaging the activ
59 Our approach contrasts with most
fragment-based drug design methodology where solution ac
60 edicts fragments that can serve as inputs to
fragment-based drug design or serve as refinement criter
61 A
fragment-based drug design paradigm has been successfull
62 ze a Free-Wilson analysis of SAR data from a
fragment-based drug design project.
63 This observation runs counter to the lore in
fragment-based drug design that all fragment elaboration
64 ceptor templates offered novel extensions of
fragment-based drug design that were applicable to multi
65 PDZ1i (113B7), identified through NMR-guided
fragment-based drug design, inhibited MDA-9/Syntenin bin
66 t leads that are being considered for use in
fragment-based drug design.
67 d protein structures and providing input for
fragment-based drug design.
68 can be expected to be broadly applicable in
fragment-based drug design.
69 ext of an academic fragment library used for
fragment-based drug discovery (FBDD) and two larger comp
70 A
fragment-based drug discovery (FBDD) approach was utiliz
71 The increasing use of
fragment-based drug discovery (FBDD) demands that these
72 Fragment-based drug discovery (FBDD) has become a widely
73 Fragment-based drug discovery (FBDD) has emerged as a su
74 Fragment-based drug discovery (FBDD) has proven to be an
75 Fragment-based drug discovery (FBDD) is contingent on th
76 The popularity of
fragment-based drug discovery (FBDD) is demonstrated by
77 Fragment-based drug discovery (FBDD) is now well-establi
78 Fragment-based drug discovery (FBDD) is well suited for
79 Fragment-based drug discovery (FBDD) relies on the premi
80 By utilization of
fragment-based drug discovery (FBDD), a new class of inh
81 bitors/ligand would greatly aid in iterative
fragment-based drug discovery (FBDD).
82 Fragment-based drug discovery and continuous improvement
83 c drugs and protein domains, is important in
fragment-based drug discovery and drug repositioning.
84 A novel
fragment-based drug discovery approach is reported which
85 Efficient
fragment-based drug discovery approaches to tackle PPIs
86 Although
fragment-based drug discovery benefits immensely from ac
87 n constants KD > 1 mM that are important for
fragment-based drug discovery but may escape detection b
88 A
fragment-based drug discovery campaign against human cas
89 The hit validation stage of a
fragment-based drug discovery campaign involves probing
90 le of a gene-to-clinic paradigm enabled by a
fragment-based drug discovery effort.
91 ion of hot spots, a necessary predecessor of
fragment-based drug discovery efforts.
92 s communication we review the application of
fragment-based drug discovery for the successful identif
93 mental and computational platform to exploit
fragment-based drug discovery for this important gene su
94 Fragment-based drug discovery has become a powerful meth
95 At the same time
fragment-based drug discovery has matured into a powerfu
96 This approach can facilitate
fragment-based drug discovery in obtaining structural in
97 Fragment-based drug discovery is an increasingly popular
98 Fragment optimizations in nearly 150
fragment-based drug discovery programs reported in the l
99 rvations provide optimization guidelines for
fragment-based drug discovery programs.
100 In
fragment-based drug discovery, the weak affinities exhib
101 that is compatible with the requirements of
fragment-based drug discovery, we have developed a surro
102 ecently, use of structure-guided design with
fragment-based drug discovery, which reduces the size of
103 g methodologies for the hit-to-lead phase in
fragment-based drug discovery.
104 tion and optimization of LDH-A inhibitors by
fragment-based drug discovery.
105 h can prove valuable for the early stages of
fragment-based drug discovery.
106 i)>100 muM, making it a viable technique for
fragment-based drug discovery.
107 ted from a seed to mimic R-group strategy or
fragment-based drug discovery.
108 t this scaffold is a poor starting point for
fragment-based drug discovery.
109 nd-order Moller-Plesset perturbation theory,
fragment-based electronic structure methods, and diffusi
110 Algorithms used for this purpose include
fragment-based fingerprint and graph-based maximum commo
111 Fragment-based fingerprints reveal the metabolome as a c
112 Compared to FK506, the
fragment-based FKBP12 inhibitors developed herein posses
113 Resulting QSARs are two-dimensional (2D)
fragment-based group contribution models.
114 To address this challenge we developed a
fragment based high-resolution peptide-protein docking p
115 e inhibitor of EphB4 discovered in silico by
fragment-based high-throughput docking combined with exp
116 chemotypes of CREBBP bromodomain ligands by
fragment-based high-throughput docking.
117 e BET family and bromodomain target class to
fragment-based hit discovery and structure-based lead op
118 e new HL(N) QSARs are compared to another 2D
fragment-based HL(N) QSAR developed with expert judgment
119 We have applied this
fragment-based hyphenated MS technology to oligosacchari
120 esign, has been established as a new type of
fragment-based inhibitor design.
121 Here we describe the first comprehensive
fragment-based inhibitor exploration of an HSP70 enzyme,
122 Fragment based lead discovery (FBLD) by NMR combined wit
123 Fragment based lead generation, augmented by crystal str
124 Fragment-based lead discovery (FBLD) has become a prime
125 Fragment-based lead discovery (FBLD) holds great promise
126 The increasing use of
fragment-based lead discovery (FBLD) in industry as well
127 A
fragment-based lead discovery approach was used to gener
128 Fragment-based lead discovery constructs drug leads from
129 Fragment-based lead discovery has emerged as a leading d
130 Fragment-based lead discovery has over the years matured
131 Fragment-based lead discovery is becoming an increasingl
132 n structure-guided target identification and
fragment-based lead discovery with efforts to develop ne
133 w, I describe how a variety of approaches in
fragment-based lead discovery--including NMR, X-ray crys
134 this manuscript we report our progress using
fragment-based lead generation (FBLG), assisted by X-ray
135 Fragment-based lead generation has led to the discovery
136 Fragment-based lead generation has proven to be an effec
137 y stages of drug discovery, particularly for
fragment-based lead generation.
138 and a bis-carboxyphenyl were then assayed as
fragment-based leads, which procured selective inhibitio
139 Using a structure-guided and
fragment-based library approach, we identified a novel h
140 Fragment-based ligand design and covalent targeting of n
141 e applied a structure- and biophysics-driven
fragment-based ligand design strategy to discover a nove
142 ptic sites were identified experimentally by
fragment-based ligand discovery and computationally by l
143 Fragment-based ligand discovery can identify small-molec
144 Here, we describe a platform that marries
fragment-based ligand discovery with quantitative chemic
145 To our knowledge, this is the first
fragment-based method for structure-based transcription
146 Substrate activity screening (SAS) is a
fragment-based method for the rapid development of novel
147 A new
fragment-based method for the rapid development of novel
148 To this end, we present a novel
fragment-based method using sets of structurally similar
149 tackle these challenging targets: the use of
fragment based methods to explore the chemical space, st
150 potent and selective Mcl-1 inhibitors using
fragment-based methods and structure-based design.
151 ribe the discovery of Mcl-1 inhibitors using
fragment-based methods and structure-based design.
152 n de novo protein structure prediction since
fragment-based methods are one of the most successful ap
153 ropose to address some of the limitations of
fragment-based methods by integrating structural constra
154 The success of
fragment-based methods is highly dependent on the identi
155 The approach differs from other
fragment-based methods that use only single backbone fra
156 r in size compared to the ones used in other
fragment-based methods, the proposed modeling algorithm,
157 xperiments to bind VPg, using grid-based and
fragment-based methods.
158 ic assumptions of commonly used particle- or
fragment-based models for describing van der Waals (vdW)
159 work demonstrates the power of an in silico
fragment-based molecular design approach in the discover
160 dy, we report the application of the de novo
fragment-based molecular design program SPROUT to the di
161 A
fragment-based NMR screening strategy was applied to ide
162 Fragment-based NMR screening, X-ray crystallography, str
163 ich dimethylaminosulfinate ((SO2)N(CH3)2(-))
fragment, based on inspection of computed natural charge
164 s for collisional activation and to disperse
fragments based on differences in mobility prior to MS a
165 g technique which detects differences in DNA
fragments based on differential melting behavior, were u
166 Furthermore, we designed a set of protein
fragments based on extensive mutagenesis analyses of the
167 dentification of rRNA genes from metagenomic
fragments based on hidden Markov models (HMMs).
168 ntification by forming distinctive headgroup
fragments based on the number of (13)C atoms incorporate
169 ped to size unknown single-stranded (ss) DNA
fragments based on their electrophoretic mobilities, whe
170 ion, then calculates the plausibility of the
fragments based on their fragmentation pathways, and fin
171 We guide the selection of protein
fragments based on these characteristics to optimize hig
172 yrrolopyrrole (DPP) dyes, and electron donor
fragments based on triarylamine.
173 We have prepared five DNA
fragments, based on the 160-bp tyrT sequence, which cont
174 Five peptide
fragments, based on the C-terminal sequence of bombesin
175 Our new
fragment-based pentamer algorithm and simplified energy
176 n average than those generated by a standard
fragment-based predictor, we believe it should be consid
177 uQlust can also be used in conjunction with
fragment-based profiles in order to cluster structures o
178 hen homologous structures are not available,
fragment-based protein structure prediction has become t
179 Using Rosetta, a state-of-the-art
fragment-based protein structure prediction package, we
180 t should be considered before conducting any
fragment-based protein structure prediction.
181 Fragment-based QSAR analyses relating the polar termini
182 g (RosettaES), an automated tool that uses a
fragment-based sampling strategy for de novo model compl
183 ndependent experimental approaches: in vitro
fragment-based screen via differential scanning fluorime
184 ered hot spots in the target protein using a
fragment-based screen, identified the amino acid that bi
185 sferase (NAMPT) enzyme were identified using
fragment-based screening and structure-based design tech
186 AZD3839 was identified using
fragment-based screening and structure-based design.
187 interacting with KHK were discovered through
fragment-based screening and subsequent optimization usi
188 A
fragment-based screening approach incorporating X-ray co
189 A multidisciplinary,
fragment-based screening approach involving protein ense
190 Here we present a
fragment-based screening approach to discover noncatecho
191 Using our
fragment-based screening approach, we identified nonpept
192 Using a
fragment-based screening approach, we uncovered an allos
193 ng high concentration biochemical assays and
fragment-based screening assisted by structure-guided de
194 A
fragment-based screening campaign using a combination of
195 s work we explore the possibilities of using
fragment-based screening data to prioritize compounds fr
196 uccessful in prioritizing HTS libraries from
fragment-based screening data.
197 Fragment-based screening has emerged as a powerful appro
198 Fragment-based screening has led to the discovery of ora
199 Fragment-based screening identified 7-azaindole as a pro
200 Fragment-based screening in human cells thus provides an
201 Fragment-based screening methods can be used to discover
202 Using
fragment-based screening of a focused fragment library,
203 ational and experimental high-throughput and
fragment-based screening strategies to locate small-mole
204 The application of
fragment-based screening techniques to cyclin dependent
205 Here,
fragment-based screening using X-ray crystallography pro
206 By combining
fragment-based screening with virtual fragment linking a
207 tablishing high-throughput screening assays,
fragment-based screening, and structure-guided ligand de
208 A
fragment-based screening, reporter gene assay, and pharm
209 ons for enthalpy array technology, including
fragment-based screening, secondary assays, and thermody
210 In
fragment-based screening, the choice of the best suited
211 y against CHK2 were previously identified by
fragment-based screening.
212 s containing highly sp(3)-rich skeletons for
fragment-based screening.
213 potent than typically discovered in today's
fragment-based screens can consistently be identified fr
214 the range of one second or even less, these
fragment-based selectin antagonists show t1/2 of several
215 mini-HTS on 4000 compounds selected using 2D
fragment-based similarity and 3D pharmacophoric and shap
216 emical and biophysical assays in our ongoing
fragment-based small-molecule inhibitor programme and th
217 Here, we have adopted a
fragment-based strategy that allowed us to obtain high-q
218 elective chymase inhibitors, developed using
fragment-based,
structure-guided linking and optimizatio
219 addition, a series of potential ligands from
fragment-based studies were used as a test for nanoESI M
220 hough the problem was more pronounced in the
fragment-based studies.
221 egin to unravel closantel's effects, a retro-
fragment-based study was used to define structural eleme
222 ibodies/ethanolamine) and one optimized Fab'
fragment-based surface (TUBTS/Fab' fragments) were teste
223 e, we describe the discovery of a hit from a
fragment-based targeted array.
224 on, PROSPECTOR_4, and a new local structural
fragment-based threading algorithm, STITCH, implemented
225 Here, we describe a
fragment-based unbiased nuclear magnetic resonance drug