J Chem Inf Model - Kernel density estimation applied to bond length, bond angle, and torsion angle distributions.

Tópicos

{ method(984) reconstruct(947) comput(926) }
{ method(2212) result(1239) propos(1039) }
{ framework(1458) process(801) describ(734) }
{ compound(1573) activ(1297) structur(1058) }
{ data(2317) use(1299) case(1017) }
{ model(3404) distribut(989) bayesian(671) }
{ imag(1947) propos(1133) code(1026) }
{ bind(1733) structur(1185) ligand(1036) }
{ estim(2440) model(1874) function(577) }
{ general(901) number(790) one(736) }
{ studi(1410) differ(1259) use(1210) }
{ can(774) often(719) complex(702) }
{ sequenc(1873) structur(1644) protein(1328) }
{ take(945) account(800) differ(722) }
{ motion(1329) object(1292) video(1091) }
{ learn(2355) train(1041) set(1003) }
{ clinic(1479) use(1117) guidelin(835) }
{ case(1353) use(1143) diagnosi(1136) }
{ spatial(1525) area(1432) region(1030) }
{ model(2656) set(1616) predict(1553) }
{ signal(2180) analysi(812) frequenc(800) }
{ use(2086) technolog(871) perceiv(783) }
{ data(1737) use(1416) pattern(1282) }
{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ measur(2081) correl(1212) valu(896) }
{ imag(1057) registr(996) error(939) }
{ method(1219) similar(1157) match(930) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ network(2748) neural(1063) input(814) }
{ imag(2675) segment(2577) method(1081) }
{ patient(2315) diseas(1263) diabet(1191) }
{ studi(2440) review(1878) systemat(933) }
{ assess(1506) score(1403) qualiti(1306) }
{ treatment(1704) effect(941) patient(846) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ problem(2511) optim(1539) algorithm(950) }
{ error(1145) method(1030) estim(1020) }
{ chang(1828) time(1643) increas(1301) }
{ concept(1167) ontolog(924) domain(897) }
{ algorithm(1844) comput(1787) effici(935) }
{ extract(1171) text(1153) clinic(932) }
{ method(1557) propos(1049) approach(1037) }
{ data(1714) softwar(1251) tool(1186) }
{ design(1359) user(1324) use(1319) }
{ control(1307) perform(991) simul(935) }
{ model(2220) cell(1177) simul(1124) }
{ care(1570) inform(1187) nurs(1089) }
{ search(2224) databas(1162) retriev(909) }
{ featur(1941) imag(1645) propos(1176) }
{ howev(809) still(633) remain(590) }
{ data(3963) clinic(1234) research(1004) }
{ risk(3053) factor(974) diseas(938) }
{ perform(999) metric(946) measur(919) }
{ research(1085) discuss(1038) issu(1018) }
{ system(1050) medic(1026) inform(1018) }
{ import(1318) role(1303) understand(862) }
{ model(2341) predict(2261) use(1141) }
{ visual(1396) interact(850) tool(830) }
{ perform(1367) use(1326) method(1137) }
{ studi(1119) effect(1106) posit(819) }
{ blood(1257) pressur(1144) flow(957) }
{ record(1888) medic(1808) patient(1693) }
{ health(3367) inform(1360) care(1135) }
{ model(3480) simul(1196) paramet(876) }
{ monitor(1329) mobil(1314) devic(1160) }
{ ehr(2073) health(1662) electron(1139) }
{ state(1844) use(1261) util(961) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ age(1611) year(1155) adult(843) }
{ medic(1828) order(1363) alert(1069) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ sampl(1606) size(1419) use(1276) }
{ gene(2352) biolog(1181) express(1162) }
{ data(3008) multipl(1320) sourc(1022) }
{ first(2504) two(1366) second(1323) }
{ intervent(3218) particip(2042) group(1664) }
{ activ(1138) subject(705) human(624) }
{ time(1939) patient(1703) rate(768) }
{ patient(1821) servic(1111) care(1106) }
{ can(981) present(881) function(850) }
{ analysi(2126) use(1163) compon(1037) }
{ health(1844) social(1437) communiti(874) }
{ structur(1116) can(940) graph(676) }
{ high(1669) rate(1365) level(1280) }
{ cancer(2502) breast(956) screen(824) }
{ use(976) code(926) identifi(902) }
{ use(1733) differ(960) four(931) }
{ drug(1928) target(777) effect(648) }
{ result(1111) use(1088) new(759) }
{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ decis(3086) make(1611) patient(1517) }
{ process(1125) use(805) approach(778) }
{ activ(1452) weight(1219) physic(1104) }
{ method(1969) cluster(1462) data(1082) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

We describe the method of kernel density estimation (KDE) and apply it to molecular structure data. KDE is a quite general nonparametric statistical method suitable even for multimodal data. The method generates smooth probability density function (PDF) representations and finds application in diverse fields such as signal processing and econometrics. KDE appears to have been under-utilized as a method in molecular geometry analysis, chemo-informatics, and molecular structure optimization. The resulting probability densities have advantages over histograms and, importantly, are also suitable for gradient-based optimization. To illustrate KDE, we describe its application to chemical bond length, bond valence angle, and torsion angle distributions and show the ability of the method to model arbitrary torsion angle distributions.

Resumo Limpo

describ method kernel densiti estim kde appli molecular structur data kde quit general nonparametr statist method suitabl even multimod data method generat smooth probabl densiti function pdf represent find applic divers field signal process econometr kde appear underutil method molecular geometri analysi chemoinformat molecular structur optim result probabl densiti advantag histogram import also suitabl gradientbas optim illustr kde describ applic chemic bond length bond valenc angl torsion angl distribut show abil method model arbitrari torsion angl distribut

Resumos Similares

IEEE Trans Pattern Anal Mach Intell - On Differential Photometric Reconstruction for Unknown, Isotropic BRDFs. ( 0,730331305536742 )
Comput Math Methods Med - A CT reconstruction algorithm based on non-aliasing Contourlet transform and compressive sensing. ( 0,713863088834624 )
IEEE Trans Image Process - Multi-view video representation based on fast Monte Carlo surface reconstruction. ( 0,693734749677205 )
IEEE Trans Image Process - Accelerating x-ray data collection using pyramid beam ray casting geometries. ( 0,687661324696813 )
Comput. Biol. Med. - Bayesian reconstruction of projection reconstruction NMR (PR-NMR). ( 0,685991904125567 )
J Chem Inf Model - Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening. ( 0,684922380705982 )
Comput Math Methods Med - A CT Reconstruction Algorithm Based on L1/2 Regularization. ( 0,681924589983075 )
IEEE Trans Image Process - Joint NDT image restoration and segmentation using Gauss-Markov-Potts prior models and variational Bayesian computation. ( 0,676763369286975 )
Comput Math Methods Med - Fitting C? continuous parametric surfaces to frontiers delimiting physiologic structures. ( 0,668748058919004 )
Int J Comput Assist Radiol Surg - Background-incorporated volumetric model for patient-specific surgical simulation: a segmentation-free, modeling-free framework. ( 0,666678763575 )
IEEE Trans Image Process - Surface reconstruction from microscopic images in optical lithography. ( 0,660185168031726 )
IEEE Trans Pattern Anal Mach Intell - Dynamic Refraction Stereo. ( 0,654786762318866 )
Comput Math Methods Med - Low-dose and scatter-free cone-beam CT imaging using a stationary beam blocker in a single scan: phantom studies. ( 0,649409328758011 )
Med Biol Eng Comput - Fast 3D reconstruction of the rib cage from biplanar radiographs. ( 0,642982461288962 )
IEEE Trans Image Process - Insertion of 3-D-primitives in mesh-based representations: towards compact models preserving the details. ( 0,641128648013804 )
IEEE Trans Image Process - Parametric polytope reconstruction, an application to crystal shape estimation. ( 0,639630083561159 )
J Med Syst - A new method for 3D thinning of hybrid shaped porous media using artificial intelligence. Application to trabecular bone. ( 0,639017883332583 )
IEEE Trans Vis Comput Graph - Approximation of Loop Subdivision Surfaces for Fast Rendering. ( 0,634688829571453 )
IEEE Trans Vis Comput Graph - The Sinogram Polygonizer for Reconstructing 3D Shapes. ( 0,629738024747303 )
Comput Math Methods Med - Plane-based sampling for ray casting algorithm in sequential medical images. ( 0,627970058479219 )
Int J Comput Assist Radiol Surg - A 3D point matching algorithm for affine registration. ( 0,623960976973428 )
Neural Comput - Tangent bundle curve completion with locally connected parallel networks. ( 0,623569469977796 )
IEEE Trans Image Process - Accurate and robust line segment extraction using minimum entropy with Hough transform. ( 0,623344993384884 )
Med Biol Eng Comput - A hybrid reconstruction algorithm for fluorescence tomography using Kirchhoff approximation and finite element method. ( 0,621396868315451 )
IEEE Trans Image Process - Shape-from-focus by tensor voting. ( 0,621223885774038 )
IEEE Trans Vis Comput Graph - KelpFusion: a Hybrid Set Visualization Technique. ( 0,620878015788537 )
IEEE Trans Vis Comput Graph - Interactive Visualization of Rotational Symmetry Fields on Surfaces. ( 0,620636658262103 )
Comput Math Methods Med - Piecewise-constant-model-based interior tomography applied to dentin tubules. ( 0,61921846954747 )
IEEE Trans Image Process - Automatic parameter estimation for the discrete algebraic reconstruction technique (DART). ( 0,618621781435236 )
IEEE Trans Vis Comput Graph - Real-Time Shape Illustration Using Laplacian Lines. ( 0,617436422881093 )
IEEE Trans Image Process - Skew estimation of document images using bagging. ( 0,616808201837077 )
IEEE Trans Image Process - Example-driven manifold priors for image deconvolution. ( 0,616059369421839 )
IEEE Trans Vis Comput Graph - A Deformation Framework for Focus+Context Flow Visualization. ( 0,611942886218218 )
IEEE Trans Image Process - Single image super-resolution with non-local means and steering kernel regression. ( 0,607556336859419 )
IEEE Trans Image Process - A three-stage approach to shadow field estimation from partial boundary information. ( 0,606636499848284 )
Comput. Aided Surg. - Mean-shifted surface curvature algorithm for automatic bone shape segmentation in orthopedic surgery planning: a sensitivity analysis. ( 0,605442575324248 )
Neural Comput - An estimation of generalized bradley-terry models based on the em algorithm. ( 0,601229366793768 )
IEEE J Biomed Health Inform - Part-based multiderivative edge cross-sectional profiles for polyp detection in colonoscopy. ( 0,599326599326599 )
Comput. Biol. Med. - Analytical cone-beam SPECT reconstruction algorithm with non-uniform attenuation for general non-circular orbit. ( 0,598044136491663 )
IEEE Trans Image Process - Efficient reconstruction of dielectric objects based on integral equation approach with Gauss-Newton minimization. ( 0,595843685647777 )
J Chem Inf Model - COSMOsar3D: molecular field analysis based on local COSMO s-profiles. ( 0,594146321879631 )
Comput Methods Programs Biomed - Evaluating iterative algebraic algorithms in terms of convergence and image quality for cone beam CT. ( 0,593597859687083 )
IEEE Trans Image Process - From point to local neighborhood: polyp detection in CT colonography using geodesic ring neighborhoods. ( 0,592135873763594 )
Comput. Biol. Med. - Reconstruction of patient-specific femurs using X-ray and sparse CT images. ( 0,591864030249373 )
J Biomed Inform - Foldover-free shape deformation for biomedicine. ( 0,590725992214716 )
Comput Methods Programs Biomed - Interplay of spatial aggregation and computational geometry in extracting diagnostic features from cardiac activation data. ( 0,589666393169339 )
IEEE Trans Vis Comput Graph - Shape Deformation via Interior RBF. ( 0,588549608897053 )
Med Biol Eng Comput - High-quality conforming hexahedral meshes of patient-specific abdominal aortic aneurysms including their intraluminal thrombi. ( 0,588407282057657 )
IEEE Trans Pattern Anal Mach Intell - As-Projective-As-Possible Image Stitching with Moving DLT. ( 0,58560290030344 )
Med Biol Eng Comput - Patient-specific computational fluid dynamics: structured mesh generation from coronary angiography. ( 0,585343584865505 )
IEEE Trans Vis Comput Graph - Filling Your Shelves: Synthesizing Diverse Style-Preserving Artifact Arrangements. ( 0,584874775616395 )
Med Biol Eng Comput - Three-dimensional reconstruction of cranial defect using active contour model and image registration. ( 0,584719096420699 )
IEEE Trans Image Process - 3-D reconstruction of microtubules from multi-angle total internal reflection fluorescence microscopy using Bayesian framework. ( 0,584293782536334 )
IEEE J Biomed Health Inform - Non invasive clinical assessment of trunk deformities associated with scoliosis. ( 0,584027707951737 )
IEEE Trans Pattern Anal Mach Intell - Geodesic Mapping for Dynamic Surface Alignment. ( 0,583514930248582 )
IEEE Trans Image Process - Detection and restoration of defective lines in the SPOT 4 SWIR band. ( 0,583394989776477 )
Comput Methods Programs Biomed - New software developments for quality mesh generation and optimization from biomedical imaging data. ( 0,582465168571483 )
IEEE Trans Image Process - DART: a practical reconstruction algorithm for discrete tomography. ( 0,581735925654566 )
IEEE Trans Vis Comput Graph - A Curvature-Adaptive Implicit Surface Reconstruction for Irregularly Spaced Points. ( 0,581348014293581 )
Comput. Aided Surg. - Virtual reconstruction of pelvic tumor defects based on a gender-specific statistical shape model. ( 0,578991449736058 )
J Chem Inf Model - Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets. ( 0,573576186715192 )
IEEE Trans Pattern Anal Mach Intell - The Geometry of Reflectance Symmetries. ( 0,572967166578202 )
Comput Methods Programs Biomed - Comparison of algorithms for out-of-plane artifacts removal in digital tomosynthesis reconstructions. ( 0,572543410198145 )
Comput. Biol. Med. - Lock-in thermal imaging for the early-stage detection of cutaneous melanoma: a feasibility study. ( 0,570768650588318 )
Comput Methods Programs Biomed - Simulation studies on depth of interaction effect correction using a Monte Carlo computed system matrix for brain positron emission tomography. ( 0,569516908761101 )
IEEE Trans Image Process - Maximum a posteriori video super-resolution using a new multichannel image prior. ( 0,569319971722913 )
Comput Methods Programs Biomed - Fast ray-tracing of human eye optics on Graphics Processing Units. ( 0,567636576076711 )
IEEE Trans Pattern Anal Mach Intell - 3D Face Recognition Under Expressions, Occlusions and Pose Variations. ( 0,566441184037021 )
IEEE Trans Vis Comput Graph - Lattice Cleaving: A Multimaterial Tetrahedral Meshing Algorithm with Guarantees. ( 0,565399117767964 )
Comput Math Methods Med - An object-oriented simulator for 3D digital breast tomosynthesis imaging system. ( 0,565147718555876 )
IEEE Trans Image Process - Projection-based polygonality measurement. ( 0,564207972302939 )
IEEE Trans Vis Comput Graph - Approximate Boolean Operations on Large Polyhedral Solids with Partial Mesh Reconstruction. ( 0,563687543334754 )
IEEE Trans Image Process - Simulation of fractional Brownian surfaces via spectral synthesis on manifolds. ( 0,562914227910025 )
Med Biol Eng Comput - Global geometric torsion estimation in adolescent idiopathic scoliosis. ( 0,559994059536684 )
IEEE Trans Vis Comput Graph - Image-Space Texture-Based Output-Coherent Surface Flow Visualization. ( 0,558699300061839 )
IEEE Trans Vis Comput Graph - Surface Meshing with Curvature Convergence. ( 0,555016066757192 )
Comput Methods Programs Biomed - Fast computation of Hessian-based enhancement filters for medical images. ( 0,554868611984896 )
IEEE Trans Pattern Anal Mach Intell - Compressive Structured Light for Recovering Inhomogeneous Participating Media. ( 0,55441944893596 )
Int J Comput Assist Radiol Surg - Fast and flexible distance measures for treatment planning. ( 0,553194044748859 )
IEEE Trans Image Process - 3-D modeling from a single view of a symmetric object. ( 0,551849906613655 )
J. Comput. Biol. - A new method for quantitative real-time polymerase chain reaction data analysis. ( 0,550612004745015 )
IEEE Trans Image Process - The mesh-LBP: a framework for extracting local binary patterns from discrete manifolds. ( 0,547500312281215 )
J. Comput. Biol. - Shapes of interacting RNA complexes. ( 0,547438493578632 )
Int J Comput Assist Radiol Surg - Contralateral breast volume measurement during chest CT for postmastectomy breast reconstruction. ( 0,546133871806637 )
J Med Syst - Research on interpolation methods in medical image processing. ( 0,545790258751861 )
IEEE Trans Pattern Anal Mach Intell - 2D Affine and Projective Shape Analysis. ( 0,544432513986837 )
IEEE Trans Vis Comput Graph - Surface Mesh to Volumetric Spline Conversion with Generalized Poly-cubes. ( 0,54390349041561 )
Comput Math Methods Med - Hybrid mesh for nasal airflow studies. ( 0,543566710854316 )
J Chem Inf Model - DMG-a--a computational geometry library for multimolecular systems. ( 0,542859562540125 )
IEEE Trans Vis Comput Graph - Precomputed Safety Shapes for Efficient and Accurate Height-Field Rendering. ( 0,542111306412545 )
IEEE Trans Image Process - A logarithmic quantization index modulation for perceptually better data hiding. ( 0,541985643267708 )
J Chem Inf Model - Enhancing molecular shape comparison by weighted Gaussian functions. ( 0,541713562183543 )
IEEE Trans Image Process - Implicit B-spline surface reconstruction. ( 0,541616206643906 )
Comput Methods Programs Biomed - Accurate reconstruction of 3D cardiac geometry from coarsely-sliced MRI. ( 0,540718068373188 )
IEEE Trans Vis Comput Graph - Conformal Magnifier: A Focus+Context Technique with Local Shape Preservation. ( 0,539823156129754 )
Comput Methods Programs Biomed - Minimising retinal vessel artefacts in optical coherence tomography images. ( 0,538862349575977 )
IEEE Trans Image Process - Adaptive projection selection for computed tomography. ( 0,538612880980748 )
Med Biol Eng Comput - Closed-form analytical expressions for the potential fields generated by triangular monolayers with linearly distributed source strength. ( 0,535356305478581 )
IEEE Trans Image Process - Image reconstruction from finite number of projections: method of transferring geometry. ( 0,534744351298486 )
J Chem Inf Model - Different zeroes of interaction energies as the cause of opposite results on the stabilizing nature of C-H???O intramolecular interactions. ( 0,534390421442642 )