Comput Methods Programs Biomed - Circular Cone: a novel approach for protein ligand shape matching using modified PCA.

Tópicos

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

Resumo

Nowadays in modern medicine, computer modeling has already become one of key methods toward the discovery of new pharmaceuticals. And virtual screening is a necessary process for this discovery. In the procedure of virtual screening, shape matching is the first step to select ligands for binding protein. In the era of HTS (high throughput screening), a fast algorithm with good result is in demand. Many methods have been discovered to fulfill the requirement. Our method, called "Circular Cone", by finding principal axis, gives another way toward this problem. We use modified PCA (principal component analysis) to get the principal axis, around which the rotation is like whirling a cone. By using this method, the speed of giving score to a pocket and a ligand is very fast, while the accuracy is ordinary. So, the good speed and the general accuracy of our method present a good choice for HTS.

Resumo Limpo

nowaday modern medicin comput model alreadi becom one key method toward discoveri new pharmaceut virtual screen necessari process discoveri procedur virtual screen shape match first step select ligand bind protein era hts high throughput screen fast algorithm good result demand mani method discov fulfil requir method call circular cone find princip axi give anoth way toward problem use modifi pca princip compon analysi get princip axi around rotat like whirl cone use method speed give score pocket ligand fast accuraci ordinari good speed general accuraci method present good choic hts

Resumos Similares

Comput Biol Chem - Interaction of zervamicin IIB with lipid bilayers. Molecular dynamics study. ( 0,630326565919169 )
Comput. Biol. Med. - Experimental validation of a radiographic simulation code using breast phantom for X-ray imaging. ( 0,592530110784436 )
Brief. Bioinformatics - Toward more accurate pan-specific MHC-peptide binding prediction: a review of current methods and tools. ( 0,581937676293634 )
J Chem Inf Model - Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSA. ( 0,573283819660916 )
J Chem Inf Model - Antiviral atropisomers: conformational energy surfaces by NMR for host-directed myxovirus blockers. ( 0,561098762073953 )
Lifetime Data Anal - ROC analysis for multiple markers with tree-based classification. ( 0,560019476057302 )
IEEE Trans Image Process - Masked object registration in the Fourier domain. ( 0,552702170115583 )
IEEE Trans Image Process - Joint decoding of unequally protected JPEG2000 bitstreams and Reed-Solomon codes. ( 0,541158036142199 )
IEEE Trans Image Process - Robust through-the-wall radar image classification using a target-model alignment procedure. ( 0,540706508090129 )
Int J Med Robot - Anatomical landmarks for point-matching registration in image-guided neurosurgery. ( 0,537560099523834 )
Int J Comput Assist Radiol Surg - Estimation of motion fields by non-linear registration for local lung motion analysis in 4D CT image data. ( 0,530771028380105 )
IEEE Trans Image Process - A general fast registration framework by learning deformation-appearance correlation. ( 0,529812942826018 )
Int J Med Robot - Accuracy study of a robotic system for MRI-guided prostate needle placement. ( 0,527341308171025 )
J Telemed Telecare - Quality assessment of X-rays interpreted via teleradiology for M?decins Sans Fronti?res. ( 0,518573038395962 )
Comput Methods Programs Biomed - Performance comparison of accelerometer calibration algorithms based on 3D-ellipsoid fitting methods. ( 0,51760003246624 )
Int J Comput Assist Radiol Surg - Two-stage point-based registration method between ultrasound and CT imaging of the liver based on ICP and unscented Kalman filter: a phantom study. ( 0,516088137429908 )
Int J Med Robot - Femoral fracture reduction with a parallel manipulator robot on a traction table. ( 0,515066387246257 )
Comput Methods Programs Biomed - ScolioMedIS: web-oriented information system for idiopathic scoliosis visualization and monitoring. ( 0,511514386175936 )
Comput Math Methods Med - Volume-rendering-based interactive 3D measurement for quantitative analysis of 3D medical images. ( 0,510024221732576 )
Artif Intell Med - Intensity-based image registration using scatter search. ( 0,508868010012137 )
Comput Methods Programs Biomed - Using manual prostate contours to enhance deformable registration of endorectal MRI. ( 0,507236091310222 )
Med Biol Eng Comput - Model of glucose sensor error components: identification and assessment for new Dexcom G4 generation devices. ( 0,506309113773737 )
Med Biol Eng Comput - Computational analysis of polyethylene wear in anatomical and reverse shoulder prostheses. ( 0,504998091074356 )
Comput Math Methods Med - Gastroscopic image graph: application to noninvasive multitarget tracking under gastroscopy. ( 0,49989987926517 )
Int J Comput Assist Radiol Surg - Acetabular orientation: anatomical and functional measurement. ( 0,498979954707189 )
Int J Comput Assist Radiol Surg - 3D kinematics of mobile-bearing total knee arthroplasty using X-ray fluoroscopy. ( 0,498649667264171 )
Int J Comput Assist Radiol Surg - Designing user interfaces to enhance human interpretation of medical content-based image retrieval: application to PET-CT images. ( 0,49634817537516 )
IEEE Trans Image Process - Local affine image matching and synthesis based on structural patterns. ( 0,496272111507566 )
J Chem Inf Model - NMR spectroscopy-based metabolic profiling of drug-induced changes in vitro can discriminate between pharmacological classes. ( 0,493291306422934 )
Int J Comput Assist Radiol Surg - 4D-CT Lung registration using anatomy-based multi-level multi-resolution optical flow analysis and thin-plate splines. ( 0,490546362569453 )
BMC Med Inform Decis Mak - Effective diagnosis of Alzheimer's disease by means of large margin-based methodology. ( 0,490461405292118 )
Int J Med Inform - Sirius: a web-based system for retinal image analysis. ( 0,490459971664818 )
J Chem Inf Model - Accelerating molecular docking calculations using graphics processing units. ( 0,489416421638226 )
J Chem Inf Model - Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method. ( 0,489221367906676 )
Int J Comput Assist Radiol Surg - Calibration of cone beam CT using relative attenuation ratio for quantitative assessment of bone density: a small animal study. ( 0,488011347087375 )
IEEE Trans Image Process - Passive Synthetic Aperture Hitchhiker Imaging of Ground Moving Targets - Part 2: Performance Analysis. ( 0,487908086069331 )
J Chem Inf Model - Chirality measures of a-amino acids. ( 0,486013349680902 )
IEEE Trans Pattern Anal Mach Intell - Robust Point Set Registration Using Gaussian Mixture Models. ( 0,48469715888399 )
Int J Comput Assist Radiol Surg - Fully automatic extraction of human spine curve from MR images using methods of efficient intervertebral disk extraction and vertebra registration. ( 0,48293764774189 )
Int J Comput Assist Radiol Surg - Validation of automated ultrasound-CT registration of vertebrae. ( 0,482533976432011 )
J Chem Inf Model - De novo design of multitarget ligands with an iterative fragment-growing strategy. ( 0,48190911476941 )
IEEE Trans Vis Comput Graph - CG2Real: Improving the Realism of Computer Generated Images using a Large Collection of Photographs. ( 0,481841800068768 )
Int J Med Robot - A respiratory correlated image guided surgery method: quantitative accuracy results in swine and human cadaver environments. ( 0,48104425019825 )
IEEE Trans Vis Comput Graph - Automated Illustration of Molecular Flexibility. ( 0,480010115831957 )
J Med Syst - The effect of textile-based inductive coil sensor positions for heart rate monitoring. ( 0,479873286239631 )
Comput. Aided Surg. - 3D atlas-based registration can calculate malalignment of femoral shaft fractures in six degrees of freedom. ( 0,479783652530253 )
Comput Methods Programs Biomed - An enhanced method for registration of dental surfaces partially scanned by a 3D dental laser scanning. ( 0,479764752469094 )
Int J Comput Assist Radiol Surg - Optimized viewing angles for cardiac electrophysiology ablation procedures. ( 0,478934141356247 )
Comput. Biol. Med. - A novel method for retinal vessel tracking using particle filters. ( 0,478745844065165 )
Telemed J E Health - Comparison between differently priced devices for digital capture of X-ray films using computed tomography as a gold standard: a multireader-multicase receiver operating characteristic curve study. ( 0,478532808951272 )
Int J Comput Assist Radiol Surg - Target visibility enhancement for C-arm cone beam CT-fluoroscopy-guided hepatic needle placement: implementation and accuracy evaluation. ( 0,476016554648707 )
Int J Comput Assist Radiol Surg - Minimization of target registration error for vertebra in image-guided spine surgery. ( 0,473701373873975 )
Int J Comput Assist Radiol Surg - Accuracy analysis in MRI-guided robotic prostate biopsy. ( 0,473015992712833 )
Comput Math Methods Med - Monitoring fetal heart rate during pregnancy: contributions from advanced signal processing and wearable technology. ( 0,471028860213594 )
Int J Med Robot - Comparison of optical and electromagnetic tracking for navigated lateral skull base surgery. ( 0,470477157523534 )
Int J Comput Assist Radiol Surg - New prototype neuronavigation system based on preoperative imaging and intraoperative freehand ultrasound: system description and validation. ( 0,468992161732406 )
BMC Med Inform Decis Mak - Determinants of use and non-use of a web-based communication system in cerebral palsy care: evaluating the association between professionals' system use and their a priori expectancies and background. ( 0,467953880025402 )
IEEE Trans Image Process - Robust 3D face landmark localization based on local coordinate coding. ( 0,467361708200549 )
Med Biol Eng Comput - Effects of design parameters of total hip components on the impingement angle and determination of the preferred liner skirt shape with an adequate oscillation angle. ( 0,467289790453298 )
Comput Methods Programs Biomed - Computer-aided diagnosis of breast masses using quantified BI-RADS findings. ( 0,467078890441494 )
IEEE J Biomed Health Inform - Automated recovery of the center of rotation in optical projection tomography in the presence of scattering. ( 0,46645427215857 )
Neural Comput - Point-process principal components analysis via geometric optimization. ( 0,465187433346028 )
Int J Comput Assist Radiol Surg - Needs assessment for next generation computer-aided mammography reference image databases and evaluation studies. ( 0,464987646864176 )
Comput Math Methods Med - Effectiveness of variable-gain Kalman filter based on angle error calculated from acceleration signals in lower limb angle measurement with inertial sensors. ( 0,46441571318175 )
IEEE Trans Image Process - Fast vanishing-point detection in unstructured environments. ( 0,46437186513906 )
Int J Comput Assist Radiol Surg - Quantitative evaluation for accumulative calibration error and video-CT registration errors in electromagnetic-tracked endoscopy. ( 0,464047086156573 )
Methods Inf Med - Evaluation of the USE IT-questionnaire for the evaluation of the adoption of electronic patient records by healthcare professionals. ( 0,463073789803403 )
Med Biol Eng Comput - Compact tracking of surgical instruments through structured markers. ( 0,463029497504872 )
Comput. Biol. Med. - Energy minimum theorem based on AGA, Lyapunov and force field for CADD techniques. ( 0,462965442585629 )
J Chem Inf Model - Murine mPGES-1 3D structure elucidation and inhibitors binding mode predictions by homology modeling and site-directed mutagenesis. ( 0,462425597192193 )
Int J Comput Assist Radiol Surg - Immobilization and catheter guidance for breast brachytherapy. ( 0,46209622130014 )
J Clin Monit Comput - The ability of a new continuous cardiac output monitor to measure trends in cardiac output following implementation of a patient information calibration and an automated exclusion algorithm. ( 0,461688955912281 )
Int J Comput Assist Radiol Surg - Computer assisted determination of acetabular cup orientation using 2D-3D image registration. ( 0,461407469041117 )
Comput. Aided Surg. - Optimal number and distribution of points selected on the vertebra for surface matching in CT-based spinal navigation. ( 0,460777066900571 )
J Chem Inf Model - In silico fragment-based drug discovery: setup and validation of a fragment-to-lead computational protocol using S4MPLE. ( 0,460703716696315 )
IEEE Trans Vis Comput Graph - Iterative Integration of Visual Insights during Scalable Patent Search and Analysis. ( 0,460426608954601 )
J Chem Inf Model - FRED pose prediction and virtual screening accuracy. ( 0,460389765080402 )
J Biomed Inform - Optimal marker placement in hadrontherapy: intelligent optimization strategies with augmented Lagrangian pattern search. ( 0,458157053218111 )
J Chem Inf Model - Design of a rotamer library for coarse-grained models in protein-folding simulations. ( 0,45758858448714 )
Int J Comput Assist Radiol Surg - Principal component vector rotation of the tongue color spectrum to predict Mibyou (disease-oriented state). ( 0,457545521408411 )
IEEE Trans Image Process - Metamer mismatching. ( 0,456787526203905 )
J Med Syst - Designing an architectural style for Pervasive Healthcare systems. ( 0,455996551539118 )
Int J Comput Assist Radiol Surg - Aortic valve prosthesis tracking for transapical aortic valve implantation. ( 0,455910746123833 )
Int J Comput Assist Radiol Surg - Analysis of the micro-migration of sliding hip screws by using point-based registration. ( 0,455312339213124 )
J Chem Inf Model - Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment. ( 0,45460103216129 )
IEEE Trans Image Process - Camera processing with chromatic aberration. ( 0,454118884898005 )
Int J Med Robot - Determination of pelvic orientation from sparse ultrasound data for THA operated in the lateral position. ( 0,453432854345199 )
J Chem Inf Model - Identification of new Fyn kinase inhibitors using a FLAP-based approach. ( 0,453288211916545 )
IEEE Trans Image Process - Real-time continuous image registration enabling ultraprecise 2-D motion tracking. ( 0,45328486458055 )
J Chem Inf Model - Quantitatively interpreted enhanced inhibition of cytochrome P450s by heteroaromatic rings containing nitrogen. ( 0,453274159736059 )
IEEE Trans Pattern Anal Mach Intell - BRIEF: Computing a Local Binary Descriptor Very Fast. ( 0,453078343539088 )
IEEE Trans Image Process - Modeling the performance of image restoration from motion blur. ( 0,452835970921864 )
J Chem Inf Model - Novel strategy for three-dimensional fragment-based lead discovery. ( 0,45270964574787 )
Comput Math Methods Med - Finite element surface registration incorporating curvature, volume preservation, and statistical model information. ( 0,452282194783632 )
Int J Comput Assist Radiol Surg - Improving N-wire phantom-based freehand ultrasound calibration. ( 0,452183994906583 )
Comput Math Methods Med - Nonrigid registration of lung CT images based on tissue features. ( 0,452149783581795 )
Comput. Biol. Med. - Comparison of isometric and anatomical graft placement in synthetic ACL reconstructions: a pilot study. ( 0,451714433497887 )
J Med Syst - Automated detection of breast cancer in thermal infrared images, based on independent component analysis. ( 0,450838331703574 )
Int J Comput Assist Radiol Surg - Real-time marker-free patient registration for electromagnetic navigated bronchoscopy: a phantom study. ( 0,450624848928112 )
Comput Methods Programs Biomed - Comparison of organs' shapes with geometric and Zernike 3D moments. ( 0,449619689125729 )