J Chem Inf Model - Intuitive patent Markush structure visualization tool for medicinal chemists.

Tópicos

{ visual(1396) interact(850) tool(830) }
{ structur(1116) can(940) graph(676) }
{ framework(1458) process(801) describ(734) }
{ data(1714) softwar(1251) tool(1186) }
{ compound(1573) activ(1297) structur(1058) }
{ result(1111) use(1088) new(759) }
{ bind(1733) structur(1185) ligand(1036) }
{ import(1318) role(1303) understand(862) }
{ can(981) present(881) function(850) }
{ can(774) often(719) complex(702) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ network(2748) neural(1063) input(814) }
{ take(945) account(800) differ(722) }
{ assess(1506) score(1403) qualiti(1306) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ concept(1167) ontolog(924) domain(897) }
{ algorithm(1844) comput(1787) effici(935) }
{ general(901) number(790) one(736) }
{ studi(1119) effect(1106) posit(819) }
{ blood(1257) pressur(1144) flow(957) }
{ state(1844) use(1261) util(961) }
{ survey(1388) particip(1329) question(1065) }
{ 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) }
{ imag(1057) registr(996) error(939) }
{ sequenc(1873) structur(1644) protein(1328) }
{ method(1219) similar(1157) match(930) }
{ 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) }
{ problem(2511) optim(1539) algorithm(950) }
{ error(1145) method(1030) estim(1020) }
{ chang(1828) time(1643) increas(1301) }
{ learn(2355) train(1041) set(1003) }
{ clinic(1479) use(1117) guidelin(835) }
{ extract(1171) text(1153) clinic(932) }
{ method(1557) propos(1049) approach(1037) }
{ design(1359) user(1324) use(1319) }
{ control(1307) perform(991) simul(935) }
{ model(2220) cell(1177) simul(1124) }
{ care(1570) inform(1187) nurs(1089) }
{ method(984) reconstruct(947) comput(926) }
{ 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) }
{ system(1050) medic(1026) inform(1018) }
{ model(2341) predict(2261) use(1141) }
{ perform(1367) use(1326) method(1137) }
{ spatial(1525) area(1432) region(1030) }
{ 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) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ data(2317) use(1299) case(1017) }
{ age(1611) year(1155) adult(843) }
{ 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) }
{ 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) }
{ use(2086) technolog(871) perceiv(783) }
{ analysi(2126) use(1163) compon(1037) }
{ health(1844) social(1437) communiti(874) }
{ 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) }
{ implement(1333) system(1263) develop(1122) }
{ estim(2440) model(1874) function(577) }
{ decis(3086) make(1611) patient(1517) }
{ process(1125) use(805) approach(778) }
{ 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

A Markush, or generic structure, is a widely used convention in chemical and pharmaceutical patents. The flexibility and complexity of this format, however, preclude an easy understanding and analysis of chemical space. In this paper, an application package called MarVis (Markush Visualization) is introduced to help chemists visualize Markush structures in chemical patents. MarVis can output a report with the Markush structure showing the query substructure and also an R-group table of all the possible R-groups described in the patent. MarVis also has a unique interactive interface that allows chemists to explore and zoom in the chemical space to find a subset of interest. SMILES, with minimal extensions, was used to facilitate a variety of patent Markush structure studies.

Resumo Limpo

markush generic structur wide use convent chemic pharmaceut patent flexibl complex format howev preclud easi understand analysi chemic space paper applic packag call marvi markush visual introduc help chemist visual markush structur chemic patent marvi can output report markush structur show queri substructur also rgroup tabl possibl rgroup describ patent marvi also uniqu interact interfac allow chemist explor zoom chemic space find subset interest smile minim extens use facilit varieti patent markush structur studi

Resumos Similares

IEEE Trans Vis Comput Graph - Modified Dendrogram of Attribute Space for Multi-Dimensional Transfer Function Design. ( 0,676353221397806 )
IEEE Trans Vis Comput Graph - The Design Space of Implicit Hierarchy Visualization: A Survey. ( 0,666559041830766 )
Comput Methods Programs Biomed - TreeVis: a MATLAB-based tool for tree visualization. ( 0,665012963965547 )
IEEE Trans Vis Comput Graph - Animation, Small Multiples, and the Effect of Mental Map Preservation in Dynamic Graphs. ( 0,65604789874474 )
IEEE Trans Pattern Anal Mach Intell - Theory and Algorithms for Constructing Discrete Morse Complexes from Grayscale Digital Images. ( 0,649265286675615 )
J Chem Inf Model - LiGen: a high performance workflow for chemistry driven de novo design. ( 0,646342757890437 )
IEEE Trans Vis Comput Graph - A Sketching Interface for Sitting Pose Design in the Virtual Environment. ( 0,640524690407699 )
IEEE Trans Vis Comput Graph - Graph Drawing Aesthetics — Created by Users not Algorithms. ( 0,633726085630654 )
Artif Intell Med - eXiT*CBR: A framework for case-based medical diagnosis development and experimentation. ( 0,624495897657819 )
Brief. Bioinformatics - The UCSC genome browser and associated tools. ( 0,624024733431677 )
J Chem Inf Model - VSViewer3D: a tool for interactive data mining of three-dimensional virtual screening data. ( 0,618635298628871 )
Methods Inf Med - Supporting creativity and appreciation of uncertainty in exploring geo-coded public health data. ( 0,617577732984379 )
J Chem Inf Model - Intuitive ordering of scaffolds and scaffold similarity searching using scaffold keys. ( 0,615586879808413 )
J Chem Inf Model - Information-theoretic approach for the discovery of design rules for crystal chemistry. ( 0,613911598547472 )
J Chem Inf Model - ALFA: automatic ligand flexibility assignment. ( 0,61121971203507 )
IEEE Trans Image Process - Stereo matching and view interpolation based on image domain triangulation. ( 0,611085278865996 )
Brief. Bioinformatics - Hive plots--rational approach to visualizing networks. ( 0,610141868376386 )
Int J Comput Assist Radiol Surg - GPU-based smart visibility techniques for tumor surgery planning. ( 0,609512531573143 )
BMC Med Inform Decis Mak - PKreport: report generation for checking population pharmacokinetic model assumptions. ( 0,608693779402632 )
Comput. Biol. Med. - Quadcopter flight control using a low-cost hybrid interface with EEG-based classification and eye tracking. ( 0,608437081953165 )
J Chem Inf Model - PROLIX: rapid mining of protein-ligand interactions in large crystal structure databases. ( 0,606826041586806 )
IEEE Trans Vis Comput Graph - The Generalized Sensitivity Scatterplot. ( 0,604040449692622 )
J Chem Inf Model - Study of E/Z isomerization in a series of novel non-ligand binding pocket androgen receptor antagonists. ( 0,603451429123771 )
J Chem Inf Model - Standardizing and simplifying analysis of peptide library data. ( 0,602801391055165 )
Med Decis Making - Tables or bar graphs? Presenting test results in electronic medical records. ( 0,602146360428222 )
J Chem Inf Model - Biologically relevant chemical space navigator: from patent and structure-activity relationship analysis to library acquisition and design. ( 0,599494950213674 )
IEEE Trans Vis Comput Graph - Efficient Volume Exploration Using the Gaussian Mixture Model. ( 0,597118288098669 )
IEEE Trans Vis Comput Graph - Scalable Multivariate Volume Visualization and Analysis Based on Dimension Projection and Parallel Coordinates. ( 0,596590543599508 )
J Chem Inf Model - Molecular dynamics simulation by GROMACS using GUI plugin for PyMOL. ( 0,593725939257308 )
J Chem Inf Model - Exploring aromatic chemical space with NEAT: novel and electronically equivalent aromatic template. ( 0,593285719540932 )
Res Synth Methods - Graphical displays for meta-analysis: An overview with suggestions for practice. ( 0,592464353024144 )
IEEE Trans Image Process - Topology preserving thinning of cell complexes. ( 0,590242740512998 )
IEEE Trans Vis Comput Graph - Image-Based Remodeling. ( 0,589954692329261 )
IEEE Trans Vis Comput Graph - Skeleton Cuts - An Efficient Segmentation Method for Volume Rendering. ( 0,588875660393395 )
J Chem Inf Model - Integrated decision support for assessing chemical liabilities. ( 0,588512589099523 )
IEEE Trans Vis Comput Graph - Direct Feature Visualization Using Morse-Smale Complexes. ( 0,586908944528869 )
AMIA Annu Symp Proc - Apps to display patient data, making SMART available in the i2b2 platform. ( 0,586081845333422 )
IEEE Trans Vis Comput Graph - Double-Sided 2.5D Graphics. ( 0,585283045537996 )
J Chem Inf Model - Efficient enumeration of stereoisomers of outerplanar chemical graphs using dynamic programming. ( 0,583958376257668 )
IEEE Trans Vis Comput Graph - Toward Visualization for Games: Theory, Design Space, and Patterns. ( 0,581238193719096 )
Int J Health Geogr - Web GIS in practice IX: a demonstration of geospatial visual analytics using Microsoft Live Labs Pivot technology and WHO mortality data. ( 0,580619055240699 )
Comput Math Methods Med - The study of randomized visual saliency detection algorithm. ( 0,579266635971584 )
AMIA Annu Symp Proc - Synergism between the mapping projects from SNOMED CT to ICD-10 and ICD-10-CM. ( 0,577581696665614 )
J Chem Inf Model - Addressing challenges of identifying geometrically diverse sets of crystalline porous materials. ( 0,576941350455315 )
Appl Clin Inform - Audiovisual Presentations on a Handheld PC are Preferred As an Educational Tool by NICU Parents. ( 0,576769718752433 )
IEEE Trans Image Process - W-tree indexing for fast visual word generation. ( 0,572814006174642 )
IEEE Trans Vis Comput Graph - Single-Pass Composable 3D Lens Rendering and Spatiotemporal 3D Lenses. ( 0,572001930735514 )
J Chem Inf Model - MQN-mapplet: visualization of chemical space with interactive maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13. ( 0,570771345111171 )
Comput. Biol. Med. - Trans3D: a free tool for dynamical visualization of EEG activity transmission in the brain. ( 0,56883701922982 )
IEEE Trans Vis Comput Graph - Drawing Area-Proportional Euler Diagrams Representing Up To Three Sets. ( 0,567060748330761 )
J Integr Bioinform - Integrative systems biology visualization with MAYDAY. ( 0,563799091705157 )
IEEE Trans Vis Comput Graph - Visualization of High Dimensional Point Clouds Using their Density Distribution's Topology. ( 0,563655572115662 )
IEEE Comput Graph Appl - Visualization beyond the desktop--the next big thing. ( 0,56155809169443 )
J. Comput. Biol. - Counting RNA pseudoknotted structures. ( 0,56083747789145 )
J Am Med Inform Assoc - MilxXplore: a web-based system to explore large imaging datasets. ( 0,560793709309483 )
J Chem Inf Model - Characterization of heterocyclic rings through quantum chemical topology. ( 0,558325496564913 )
J Chem Inf Model - CSBB-ConeExclusion, adapting structure based solution virtual screening to libraries on solid support. ( 0,55640627104115 )
Curr Protoc Bioinformatics - Biological network exploration with cytoscape 3. ( 0,55507486711984 )
BMC Med Inform Decis Mak - Comparison of alphabetical versus categorical display format for medication order entry in a simulated touch screen anesthesia information management system: an experiment in clinician-computer interaction in anesthesia. ( 0,553851823822801 )
IEEE Trans Vis Comput Graph - Volume Rendering of Curvilinear-Grid Data using Low-Dimensional Deformation Textures. ( 0,55318399676184 )
Res Synth Methods - A further use for the Harvest plot: a novel method for the presentation of data synthesis. ( 0,552829313177246 )
IEEE Trans Vis Comput Graph - A Survey of Software Frameworks for Cluster-Based Large High-Resolution Displays. ( 0,549597109791769 )
IEEE Trans Vis Comput Graph - Similarity Preserving Snippet-Based Visualization of Web Search Results. ( 0,547591151395672 )
Comput Methods Programs Biomed - gHRV: Heart rate variability analysis made easy. ( 0,545963472676217 )
Comput. Biol. Med. - NGSPE: A pipeline for end-to-end analysis of DNA sequencing data and comparison between different platforms. ( 0,545210602035705 )
AMIA Annu Symp Proc - Graph-based methods for discovery browsing with semantic predications. ( 0,542974892527471 )
J. Comput. Biol. - Information flow in interaction networks II: channels, path lengths, and potentials. ( 0,54094562353546 )
Comput Math Methods Med - Uses of phage display in agriculture: a review of food-related protein-protein interactions discovered by biopanning over diverse baits. ( 0,53778331848862 )
Comput Methods Programs Biomed - jSIPRO - analysis tool for magnetic resonance spectroscopic imaging. ( 0,537652286374708 )
Comput Biol Chem - Cation-p interactions in high resolution protein-RNA complex crystal structures. ( 0,536730724773319 )
IEEE Trans Image Process - 3-D curvilinear structure detection filter via structure-ball analysis. ( 0,532240122693622 )
AMIA Annu Symp Proc - Empowering older patients to engage in self care: designing an interactive robotic device. ( 0,530728676947002 )
Comput Biol Chem - Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces. ( 0,529538110922231 )
Int J Comput Assist Radiol Surg - Visualization support for the planning of hepatic needle placement. ( 0,527753198657223 )
Comput. Biol. Med. - A modular approach to computer-aided auscultation: analysis and parametric characterization of murmur acoustic qualities. ( 0,527680068292949 )
IEEE Trans Vis Comput Graph - Change Blindness Phenomena for Virtual Reality Display Systems. ( 0,527228339810769 )
J Chem Inf Model - Generative topographic mapping-based classification models and their applicability domain: application to the biopharmaceutics Drug Disposition Classification System (BDDCS). ( 0,52680671305854 )
J Chem Inf Model - iBIOMES Lite: summarizing biomolecular simulation data in limited settings. ( 0,526705253934383 )
J Biomed Inform - Feature-expression heat maps--a new visual method to explore complex associations between two variable sets. ( 0,526139028035629 )
AMIA Annu Symp Proc - ICDA: a platform for Intelligent Care Delivery Analytics. ( 0,525932859304097 )
IEEE Trans Vis Comput Graph - Hybrid, Multi-Resolution Wires with Massless Frictional Contacts. ( 0,525048260330111 )
Curr Protoc Bioinformatics - APPENDIX 1B Common File Formats. ( 0,523892092384419 )
J Chem Inf Model - Design of a three-dimensional multitarget activity landscape. ( 0,522368665665374 )
IEEE Trans Vis Comput Graph - Coherent Structures of Characteristic Curves in Symmetric Second Order Tensor Fields. ( 0,52188867360287 )
IEEE Trans Image Process - Panorama view with spatiotemporal occlusion compensation for 3D video coding. ( 0,521834515893112 )
J Clin Monit Comput - Integrating Arden-Syntax-based clinical decision support with extended presentation formats into a commercial patient data management system. ( 0,52089361071441 )
J. Med. Internet Res. - Analyzing engagement in a web-based intervention platform through visualizing log-data. ( 0,520842659260088 )
Brief. Bioinformatics - PHAST and RPHAST: phylogenetic analysis with space/time models. ( 0,520710245207479 )
J Chem Inf Model - Beyond terrestrial biology: charting the chemical universe of a-amino acid structures. ( 0,51990806428098 )
Comput Math Methods Med - Measuring connectivity in linear multivariate processes: definitions, interpretation, and practical analysis. ( 0,517172055529034 )
J Chem Inf Model - Design of combinatorial libraries for the exploration of virtual hits from fragment space searches with LoFT. ( 0,516104660190421 )
IEEE Trans Pattern Anal Mach Intell - The Spike-and-Slab RBM and Extensions to Discrete and Sparse Data Distributions. ( 0,515601388827243 )
Wiley Interdiscip Rev Syst Biol Med - Tuneable resolution as a systems biology approach for multi-scale, multi-compartment computational models. ( 0,51462510790002 )
Res Synth Methods - GOSH - a graphical display of study heterogeneity. ( 0,513173929674416 )
IEEE Comput Graph Appl - ElectroEncephaloGraphics: Making waves in computer graphics research. ( 0,51313427584397 )
IEEE Trans Vis Comput Graph - Grouper: A Compact, Streamable Triangle Mesh Data Structure. ( 0,512801782730007 )
Med Decis Making - Graph literacy: a cross-cultural comparison. ( 0,511927199238443 )
Comput Methods Programs Biomed - Software for quantitative analysis of radiotherapy: overview, requirement analysis and design solutions. ( 0,5112157021903 )
Int J Med Robot - Console-integrated real-time three-dimensional image overlay navigation for robot-assisted partial nephrectomy with selective arterial clamping: early single-centre experience with 17 cases. ( 0,510593685224213 )
IEEE Trans Vis Comput Graph - Output-Sensitive Construction of Reeb Graphs. ( 0,509966402555807 )