ライフサイエンスコーパス: descriptor

1 machine learning approach and novel class of descriptor.

2 nction being the most informative individual descriptor.

3 high-level features contained in the fusion descriptor.

4 ll as the geodesic tortuosity as an implicit descriptor.

5 ents, phylogenies, HMM models and functional descriptors.

6 also introduce some new variants of protein descriptors.

7 sented by conformation-independent molecular descriptors.

8 bread showed the highest intensity of these descriptors.

9 n energy (BDE) and Cu-X halogenophilicity as descriptors.

10 authenticated on the base of these chemical descriptors.

11 explain the observed data better than single descriptors.

12 compositions, palate fullness, and mouthfeel descriptors.

13 and 40 socioeconomic index for area (SEIFA) descriptors.

14 s characterized using diverse physiochemical descriptors.

15 best make use of a large data set with many descriptors.

16 f Decision Forest (DF) with Mold2 structural descriptors.

17 e experiments to give reactivity-selectivity descriptors.

18 = 0.83) derived indexes along with in silico descriptors.

19 quire a priori identification of significant descriptors.

20 i for bisolute adsorption based on molecular descriptors.

21 selected "food-packaging-environment" system descriptors.

22 orphology and proliferation as well as other descriptors.

23 ased, skeleton-based, and PC-specific object descriptors.

24 of oxidation to various calculated molecular descriptors.

25 vailable for generating this wide variety of descriptors.

26 rms of structural, electronic and mechanical descriptors.

27 -the-art method for GPSC based on 3D Zernike descriptors.

28 and clinical outcome may be provided by MRI descriptors.

29 tration of aroma compounds with fruity aroma descriptors.

30 ansvaginal US findings by using standardized descriptors.

31 bility using different combinations of these descriptors.

32 Four shape descriptors, 10 first-order metrics, and 26 textural fea

33 leic acid sequences, small-molecule chemical descriptors, 3D macromolecular shapes, and sequence moti

34 The physical-chemical descriptors accounted for a small fraction in response v

35 features of RF-Score v3 with RDKit molecular descriptors achieved Pearson correlation coefficients of

36 circDeep fuses an RCM descriptor, ACNN-BLSTM sequence descriptor and a conserv

37 1.98]), reporting "severe" on any POD1 pain descriptors (adjusted ratio of means [95% CI]: 1.47 [1.1

38 This new class of descriptors affords multivariate correlations for two di

39 We find that conformational descriptors alone, without the need for dynamic ones, ar

40 fuses an RCM descriptor, ACNN-BLSTM sequence descriptor and a conservation descriptor into high level

41 is to build similarity maps in the molecular descriptor and spectral domains.

42 integration of a total of 19 physicochemical descriptors and 36 in vitro phenotypes revealed that chl

43 tionships between minerality scores, sensory descriptors and chemical composition.

44 redict assay interference based on molecular descriptors and chemical properties.

45 For both individual descriptors and clusters, we used Cox regression models

46 The pp-LFER concept is based on Abraham descriptors and considers interactions between molecule

47 plores the impact of various physicochemical descriptors and contemporary lipophilicity measurements

48 learning can address limitations of current descriptors and fingerprints while creating new opportun

49 to classify sequences according to measured descriptors and has potentially many uses in distilling

50 ted three approaches for selecting molecular descriptors and identified the principal component analy

51 hts into the role played by local reactivity descriptors and illustrates under which conditions they

52 ine, along with records of key environmental descriptors and predators.

53 rical problem led to a small set of selected descriptors and subsequent predictions which are indepen

54 es seem to mask alcoholic and fruit-in-syrup descriptors and the common vegetal background.

55 sh correlations between these catalyst-based descriptors and the regio-, diastereoselectivity, and ra

56 heir local environments using general atomic descriptors, and also by demonstrating that a machine-le

57 ies of the pesticide, various soil and plant descriptors, and climatic conditions.

58 reaction, the introduction of conformational descriptors, and the use of computed interaction energie

59 We show that the values of these descriptors, and therefore the strength of stacking inte

60 tions across all six size groups, three dose descriptors, and when compared with that at the other th

61 harmonized Figures of Merit (FoM) as quality descriptors applicable to different omic data types.

62 Then a series of descriptors are derived from the atomistic models, and t

63 Chirality codes, global, multivariate descriptors, are then introduced followed by molecular i

64 neral impression and pleasant coffee sensory descriptors as compared to the DRC.

65 and both transcriptomic information and drug descriptors as predictors from GDSC.

66 rios using synthetic datasets, drug chemical descriptors as predictors from NCI60, and both transcrip

67 g methods offer a rich source of alternative descriptors as they are designed to work in the presence

68 nsorial poles (characterized by 36 different descriptors) attributable to chocolate flavor.

69 or imaging representations of local regional descriptors based on fluorescence data acquisition.

70 We identified six descriptor-based clusters with distinct electron microsc

71 predictions were improved by adding two key descriptors (BET surface area and pore volume) for the a

72 tal structure in vision, not only as a shape descriptor, but also as a diagnostic cue of object ident

73 ifically, the method first forms the unified descriptor by fusing disease semantic similarity informa

74 quential steps: (i) calculation of molecular descriptors by applying statistical and aggregation oper

75 r and we introduce chemical intuition in our descriptors by using the "type" of the atoms in the stru

76 activation barriers using a single universal descriptor can be established.

77 s indicate that appropriate local reactivity descriptors can be used to gauge the magnitude of both i

78 genetics to demonstrate that maximum caliber descriptors can discriminate between healthy and aberran

79 nctional theory (DFT)-based local reactivity descriptors can essentially be regarded-in one way or an

80 nally guided design approaches and intrinsic descriptors, catalytic material design strategies, and f

81 olecular interaction fields (MIFs), a global descriptor class that typically has the highest dimensio

82 The method is performed using descriptors comprised of atomic NMR chemical shifts ((13

83 ber of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond do

84 puts for the pp-LFERs are a set of numerical descriptors computed from molecular structure only that

85 Current methods typically use descriptors constructed from knowledge of either the ful

86 cal trait) and two widely used coral habitat descriptors (coral cover and reef rugosity) for disentan

87 several case studies of applications of such descriptors, covering both maps and models, have been re

88 e current and potential), and radiation dose descriptors (CT dose index and dose length product).

89 It means that any additional descriptors depending only on the structure of the chemi

90 Kinformation was trained on structural descriptors derived from functionally important motifs t

91 fuel cells and metal-air batteries, activity descriptors, derived from orbital energy and bonding str

92 ation are found to be the primary structural descriptors determining CCS magnitude, with degree of un

93 Key descriptors distinguishing reactive from almost-reactive

94 The values of Abraham descriptors E and S were also founded to help assess/com

95 NN) method to find associations between gene descriptors (e.g. Gene Ontology terms, protein-protein i

96 e is used to optimize the RDF using spectral descriptors, effectively reducing the dimensionality of

97 hyperintense subcompartments), 1008 radiomic descriptors (eg, Haralick texture features, Laws energy

98 ocycle based on readily computed heterocycle descriptors, eliminating the need for quantum chemical c

99 This 3D-corrugation descriptor enables the automatic determination of diffus

100 Mitotic catastrophe is a broad descriptor encompassing unclear mechanisms of cell death

101 of a protein at the cell surface is a coarse descriptor entwined with changes in local nanoscale clus

102 The CCS is a physical descriptor extracted from the reduced mobility (K0) meas

103 ituting group of the hydride donor is a good descriptor for both the stability against protonation an

104 gy of the surface dopant can serve as a good descriptor for both the stability and hydride-donating c

105 ation energy of the *OCCOH intermediate as a descriptor for C-C coupling, identifying two active site

106 e identify the adsorbate-binding energy as a descriptor for certain molecular vibrations and rigorous

107 ytical chemistry, the CCS is approached as a descriptor for ion identification and it is also used in

108 molecules on a lithium surface can be a good descriptor for the anchoring energy and obtain it using

109 trate a specific, electronic-structure-based descriptor for the hydrogen-binding strength: Delta(dp)

110 ation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the

111 lmost exclusively been used as a qualitative descriptor for velocity induced by an acoustic field.

112 , we analyzed cheminformatic and shape-based descriptors for 104 RNA-targeted ligands with demonstrat

113 Consensus was reached on images with descriptors for 12 features.

114 set out and compared, and we have collected descriptors for a range of representative ligand sets, i

115 Computed descriptors for acyclic diaminocarbene ligands are devel

116 n pathological literature, suggest mammalian descriptors for bone infection may be applicable to non-

117 iLearn includes a variety of descriptors for DNA, RNA and proteins, and four feature

118 erse model substrates that a set of physical descriptors for heterogeneous ice nucleation can be iden

119 e space into a handful of biophysicochemical descriptors for key residues and seeking TCRs with simil

120 Our analysis also reveals that two classic descriptors for ligand steric environment-cone angle and

121 de the possibility to apply local electronic descriptors for quantitative and efficient predictions o

122 used directly as input (representing feature descriptors for the porosity) to train convolutional neu

123 evels, bridging the complexity of electronic descriptors for the prediction of novel catalytic materi

124 d protein features (i.e. representations and descriptors), frequently used libraries and toolkits for

125 ns appropriate and systematically improvable descriptors from data.

126 set of quantum chemically derived molecular descriptors from five different asymmetric binaphthyl-de

127 372 food descriptors from nine food groups (4.4% of all food code

128 ere we extract 657 quantitative mathematical descriptors from the preoperative CT images of 364 EOC p

129 copy histologic and ultrastructural changes (descriptors) from the Nephrotic Syndrome Study Network (

130 essfully predicted 8 among 19 rated semantic descriptors ("garlic," "fish," "sweet," "fruit," "burnt,

131 ill review the progress that the theoretical descriptor has evolved to reconcile the observed differe

132 Accordingly, PSSM-based feature descriptors have been successfully applied to improve th

133 e for phylogenetic conservatism of the niche descriptor height-above-water-table and of traits relate

134 ed a novel approach, termed EDICTS (Epi-mark Descriptor Imaging of Cell Transitional States), to disc

135 intraplacental fetal vessels with other MRI descriptors improved the ability of MRI to help predict

136 Combining assessment of IFVs with other MRI descriptors improved the ability of MRI to predict PAS (

137 nectivity on neurodegeneration consider each descriptor in isolation and match predictions against la

138 coring system for the application of the CCS descriptor in peak annotation is also discussed.

139 Study pathologists scored 12 descriptors in NEPTUNE renal biopsies from 242 patients

140 relies on a subgroup of the most predictive descriptors in the lexicon based on a retrospective revi

141 ligands served as highly correlative steric descriptors in the regression models.

142 ricity Phi are found to be appropriate shape descriptors in this context.

143 tisfactory model for the prediction of aroma descriptors in this set of wines.

144 Descriptors include "mosaic" attenuation and ground-glas

145 The most-significant LC-positive descriptors included a cough that varied over the day, b

146 rsus clinically overt severe sepsis syndrome descriptors included the following: age, 7.3 +/- 5.5 ver

147 Common CT dose descriptors including volumetric CT dose index (CTDIv),

148 (generate subpopulations) more than 70 cell descriptors, including cell size, age and fluorescence.

149 heat wave events, as quantified by multiple descriptors, including intensity, duration, and frequenc

150 analyzed and classified using advanced shape descriptors, including spherical harmonics (SPHARM).

151 er, this model (and modified models based on descriptors incorporating atropselective interactions, i

152 venile and adult fishes according to habitat descriptors indicate that focusing on coarse-scale metri

153 The validation experiments compared chemical descriptors, initialization methods and classification a

154 BLSTM sequence descriptor and a conservation descriptor into high level abstraction descriptors, wher

155 Second, a single expense descriptor is an exogenous quantity that does not evolve

156 ly a single spin-pairing/orbital interaction descriptor is considered.

157 One electronic descriptor is the bimodality of the d-orbital local dens

158 Each descriptor is used to train a separate support vector ma

159 n sequencing data work with primary sequence descriptors, leaving accompanying structural information

160 models, have been reviewed, illustrating how descriptor-led studies of catalysis can inform experimen

161 at the spatial neighborhood on the molecular descriptors map is highly correlated with the spectral n

162 of proteins were represented with 3D Zernike descriptors, mathematical moment-based invariants, which

163 We introduce the original descriptor MCE-18, which stands for medicinal chemistry

164 After analysing 145/285 descriptors, meeting inclusion criteria, through randomi

165 We introduce the calorimetric descriptor "metabolic capacity" and show that it correla

166 lity reduction, predictor construction, best descriptor/model selection, ensemble learning and result

167 red it with different classifier and feature descriptor models.

168 A simple descriptor, mu/t, where mu and t are the octahedral and

169 dentification of three chemically meaningful descriptors, namely HOMO energy of the catalyst ( E(HOMO

170 of this variability was explained by forest descriptors, namely small variations in canopy structure

171 Conjunctival hemodynamic descriptors, namely vessel diameter (D), blood velocity

172 Percentage of cases with a problem descriptor, number of treatment sessions, and percentage

173 BB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHB

174 This suggests that this feature is a robust descriptor of a genotype, and that local variability in

175 OTC via a pseudo-density operator-a unified descriptor of both temporal and spatial correlations.

176 e of the axonal arbor, provides an essential descriptor of cell type and reveals how individual neuro

177 MM identified a four-state model as the best descriptor of diving behaviour.

178 The pH of a system is a critical descriptor of its chemistry-impacting reaction rates, so

179 ied, is suggested to serve as a quantitative descriptor of Li bond strength.

180 o our knowledge-the simplest currently known descriptor of neuronal diversity.

181 gh the developed models are not a definitive descriptor of O2 carrier interaction in tumor capillary

182 em incorporates a three-dimensional skeletal descriptor of shape to determine an object's identity.

183 g a molecule-surface collision is a detailed descriptor of the interaction potential which was so far

184 anism is, at present, the most comprehensive descriptor of the organism, a whole-genome sequence-base

185 "Diversity" is an apt descriptor of the research career of Jack Pettigrew as i

186 We propose a quantitative descriptor of the shape of local pressure-volume curves

187 he domain of physical parameters - molecular descriptors of a drug, and terahertz (THz) spectra.

188 A provisional definition was created from 35 descriptors of bleeding.

189 Imaging Reporting and Data System (BI-RADS) descriptors of dynamic contrast-enhanced MRI (DCE-MRI).

190 e-questionnaire comprised of pre-diagnostic descriptors of first symptoms/sensations was administere

191 Two BI-RADS descriptors of irregular contour and heterogeneous contr

192 their relationship to steric and electronic descriptors of ligand properties, and such models can gu

193 ent a general linear correlation between two descriptors of local electronic structures and the solut

194 ange of polymers, using calculated molecular descriptors of monomer units to discover and exemplify n

195 transition from qualitative to quantitative descriptors of morphology has been facilitated through t

196 homeodomain proteins not only provide unique descriptors of neuron type, but also have a critical rol

197 an be reduced to relatively simple molecular descriptors of neuronal identity(1).

198 ty and encourage further searches for better descriptors of odor space.

199 relationship between 1,666 physical-chemical descriptors of odors and the activity of olfactory bulb

200 structures, as well as to derive structural descriptors of protein kinases.

201 ment between climate models to simulate such descriptors of rainfall is generally poor.

202 Different descriptors of the connectivity graph potentially relate

203 multi-model median (MMM) of SOC were used as descriptors of the ensemble performance.

204 ty of standardized tools to rapidly query 3D descriptors of the entire PDB.

205 A wide variety of descriptors of the evolution of bonding, rooted in the f

206 culating form may typify the odor and flavor descriptors of the green beer.

207 ost critical brain exposure determinants are descriptors of the molecular size and hydrogen bond capa

208 ter analysis involving steric and electronic descriptors of the NHC ligand in the form of the buried

209 Topological structures are effective descriptors of the nonequilibrium dynamics of diverse ma

210 f SOA can be achieved by a concise number of descriptors of the precursor hydrocarbon including the n

211 acted hydrocarbon concentration, and further descriptors of the precursor hydrocarbon, including carb

212 Eighty-seven descriptors of the soft-tissue composition were determin

213 and correlates with patient prognosis, novel descriptors of their spatial distributions are of biolog

214 f ES(r) are computationally inexpensive, the descriptor offers fast but accurate reactivity predictio

215 ing label information, stereotypical feature descriptor on spatial domain or grey level, and single-f

216 Calibration statistical descriptors on milk dried on paper were good for capric,

217 ng the impact of individual local reactivity descriptors on the global PES.

218 rformance: area under the ROC curve = 0.767 (descriptors only: 0.736/background predictors only: 0.65

219 time, failing to identify general molecular descriptors or chemical properties that would allow extr

220 as been made possible by the introduction of descriptors or collective variables (CVs) that are based

221 sis, QTAIM, NICS, ACID, and local reactivity descriptors (Parr and Fukui functions).

222 re the key determinants of overall mouthfeel descriptors, particularly viscosity, astringency and rou

223 l physico-chemical and vibrational molecular descriptors performed best in predicting glomerular resp

224 counter) vary over the theoretical structure descriptor plane, demonstrating the value of the theory

225 eny-Carman regression with only lowest-order descriptors (porosity and specific surface).

226 is here described by applying the chirality descriptors pR and pS.

227 ach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments.

228 , and the design principles derived from the descriptors provide an approach for rational design of n

229 dium model by introducing a single-parameter descriptor, reff.

230 A topological descriptor related to molecular size (SPAN) was isolated

231 molecular size (SPAN) was isolated next to a descriptor related to the atomic composition and structu

232 QSPR) model to find the best physicochemical descriptors relating to the ESI response from molecular

233 icine, and ICU telemedicine with appropriate descriptors relevant to each sub-section.

234 osis or had no cancer; and inclusion of each descriptor required >=4 observations.

235 s >0.60 for 12 out of 12 and seven out of 12 descriptors, respectively.

236 Such correlation indicates the descriptor role of the d band center, and this hypothesi

237 t biological endpoints using seven molecular descriptor sets and eight machine learning algorithms.

238 eletions, and natural resonance theory (NRT) descriptors, showing the general connection between cumu

239 larity/distance relationships in the defined descriptor space; and (iv) exploratory analysis using vi

240 Here, a descriptor study on the ORR/OER of spinel oxides is pres

241 Individual podocyte descriptors such as effacement and microvillous transfor

242 We also found specific SEIFA descriptors such as occupation and educational attainmen

243 everal immune markers as well as by clinical descriptors such as the number of acute symptoms and the

244 proving diagnostic precision beyond clinical descriptors such as tumor stage(1).

245 How do local reactivity descriptors, such as the Fukui function and the local sp

246 tissue and using important yet still generic descriptors, such as thickness (hypertrophy) and functio

247 eometric constraints between three structure descriptors-surface height, rugosity and fractal dimensi

248 ication by comparing and combining different descriptors taken from different types of protein repres

249 of patients with a phenotypic and genotypic descriptor that will clarify etiology, provide prognosti

250 Improved chemical descriptors that account for the atropselective binding

251 Robust molecular descriptors that are agnostic to the catalyst scaffold a

252 a characteristic combination of topological descriptors that best describes the propagation of patho

253 e this path ensemble in detail, constructing descriptors that can facilitate a general understanding

254 us on elucidating the underlying performance descriptors that can tune the catalytic properties in va

255 n of a catalyst can be guided by identifying descriptors that determine its activity.

256 ational catalyst design is understanding the descriptors that govern the alkaline HER activity.

257 gression was used to determine the molecular descriptors that influence the uptake rates.

258 he geometric mean (% GM) obtained from aroma descriptors the effect of the winemaking process was sig

259 A local multiorbital electrophilicity descriptor, the local electron attachment energy [E(r)],

260 Among several physics-based descriptors, the slightly modified Pettifor chemical sca

261 can generate 21 types of PSSM-based feature descriptors, thereby addressing a crucial need for bioin

262 ese activities represent species-independent descriptors, they facilitate the alignment of single cel

263 When combined with structural descriptors, this approach provides the foundations to d

264 chemicals, phenotypes, taxa, and anatomical descriptors; this module provides unique opportunities t

265 ergy and determine the optimal value of this descriptor to be very close to that of copper.

266 ibutions of its first-nearest neighbors as a descriptor to determine the wetting properties of the su

267 r, the electron affinity is used as a simple descriptor to make a prediction on whether a given aryl

268 n the experiments, and thus can be used as a descriptor to search for other bimetallic catalysts.

269 ifferent public databases, and new molecular descriptors to better characterize macrolide structures.

270 in tuning selectivity, and identify the key descriptors to control the activity and, in particular,

271 rch have relied on expert-designed molecular descriptors to establish quantitative structure-activity

272 of a compound and uses six quantum mechanics descriptors to identify its reactive site(s).

273 cquired behavioural ratings of these feature descriptors to investigate their role in affective whole

274 activity relationships (QSARs) use molecular descriptors to predict the bioavailable properties of a

275 The catalytic activity descriptor TON(1h) correlates predominantly with attract

276 and benchmarked using three types of protein descriptors, training datasets with varying sizes and GO

277 H groups) serves as an additional structural descriptor used when performing a database search.

278 The descriptors used for the analysis are the average and va

279 on method to identify an optimized subset of descriptors using the concepts of entropy and mutual inf

280 (R(2) = 0.98) correlations are found between descriptor values and experimental reactivity data for s

281 y the predictability of different structural descriptors via both linear regressions and neural netwo

282 on among the impact odorants and the sensory descriptors was observed.

283 or, based on eight software-chosen molecular descriptors, was optimized using CCS values of 205 small

284 The descriptors we evaluate include those starting from the

285 Employing specifically designed topological descriptors, we could observe that the selected folding

286 Physically relevant compound descriptors were computed to examine the differences in

287 Various common shape descriptors were experimentally evaluated on their abili

288 Both local and global reactivity descriptors were used to study the regioselectivity of t

289 First, the critically important molecular descriptors were validated in two case studies to establ

290 terns and serves as an additional structural descriptor when performing a database search.

291 ation descriptor into high level abstraction descriptors, where the shared representations across dif

292 stic of the primary ovarian tumor based on 4 descriptors, which we name "Radiomic Prognostic Vector"

293 Including a genic (and allelic) descriptor with the disease name will provide outcome cl

294 ereby established by correlating these three descriptors with experimental activation rate constants

295 Descriptors with sufficient concordance (intraclass corr

296 Upon combining the descriptors with the background variables current smokin

297 iew we present a survey of calculated ligand descriptors, with a particular focus on homogeneous orga

298 In particular, how many descriptors would be necessary to model the degradation

299 riate analysis using composition and polymer descriptors yielded a strong correlation (r(2)=0.72) to

300 Our results show that merging descriptors yields the best predictive power with Random