J Chem Inf Model - Calculation of aqueous solubility of crystalline un-ionized organic chemicals and drugs based on structural similarity and physicochemical descriptors.

Tópicos

{ measur(2081) correl(1212) valu(896) }
{ compound(1573) activ(1297) structur(1058) }
{ method(2212) result(1239) propos(1039) }
{ studi(2440) review(1878) systemat(933) }
{ method(1557) propos(1049) approach(1037) }
{ model(2656) set(1616) predict(1553) }
{ data(2317) use(1299) case(1017) }
{ model(3404) distribut(989) bayesian(671) }
{ sequenc(1873) structur(1644) protein(1328) }
{ framework(1458) process(801) describ(734) }
{ first(2504) two(1366) second(1323) }
{ can(774) often(719) complex(702) }
{ method(1219) similar(1157) match(930) }
{ motion(1329) object(1292) video(1091) }
{ design(1359) user(1324) use(1319) }
{ general(901) number(790) one(736) }
{ method(984) reconstruct(947) comput(926) }
{ data(3963) clinic(1234) research(1004) }
{ model(2341) predict(2261) use(1141) }
{ perform(1367) use(1326) method(1137) }
{ use(976) code(926) identifi(902) }
{ result(1111) use(1088) new(759) }
{ decis(3086) make(1611) patient(1517) }
{ activ(1452) weight(1219) physic(1104) }
{ imag(1947) propos(1133) code(1026) }
{ data(1737) use(1416) pattern(1282) }
{ inform(2794) health(2639) internet(1427) }
{ system(1976) rule(880) can(841) }
{ imag(1057) registr(996) error(939) }
{ bind(1733) structur(1185) ligand(1036) }
{ 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) }
{ take(945) account(800) differ(722) }
{ 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) }
{ learn(2355) train(1041) set(1003) }
{ concept(1167) ontolog(924) domain(897) }
{ clinic(1479) use(1117) guidelin(835) }
{ algorithm(1844) comput(1787) effici(935) }
{ extract(1171) text(1153) clinic(932) }
{ data(1714) softwar(1251) tool(1186) }
{ 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) }
{ case(1353) use(1143) diagnosi(1136) }
{ howev(809) still(633) remain(590) }
{ 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) }
{ import(1318) role(1303) understand(862) }
{ visual(1396) interact(850) tool(830) }
{ studi(1119) effect(1106) posit(819) }
{ blood(1257) pressur(1144) flow(957) }
{ 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) }
{ 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) }
{ 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) }
{ use(2086) technolog(871) perceiv(783) }
{ 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(1733) differ(960) four(931) }
{ drug(1928) target(777) effect(648) }
{ implement(1333) system(1263) develop(1122) }
{ survey(1388) particip(1329) question(1065) }
{ estim(2440) model(1874) function(577) }
{ process(1125) use(805) approach(778) }
{ method(1969) cluster(1462) data(1082) }
{ detect(2391) sensit(1101) algorithm(908) }

Resumo

Solubilities of crystalline organic compounds calculated according to AMP (arithmetic mean property) and LoReP (local one-parameter regression) models based on structural and physicochemical similarities are presented. We used data on water solubility of 2615 compounds in un-ionized form measured at 25?5 ?C. The calculation results were compared with the equation based on the experimental data for lipophilicity and melting point. According to statistical criteria, the model based on structural and physicochemical similarities showed a better fit with the experimental data. An additional advantage of this model is that it uses only theoretical descriptors, and this provides means for calculating water solubility for both existing and not yet synthesized compounds.

Resumo Limpo

solubl crystallin organ compound calcul accord amp arithmet mean properti lorep local oneparamet regress model base structur physicochem similar present use data water solubl compound union form measur c calcul result compar equat base experiment data lipophil melt point accord statist criteria model base structur physicochem similar show better fit experiment data addit advantag model use theoret descriptor provid mean calcul water solubl exist yet synthes compound

Resumos Similares

J Chem Inf Model - Quantifying the fingerprint descriptor dependence of structure-activity relationship information on a large scale. ( 0,69757349946889 )
J Chem Inf Model - Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient. ( 0,654293404959584 )
J Chem Inf Model - Development of Ecom50 and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry. ( 0,649744366779303 )
Comput Methods Programs Biomed - Improving reliability of live/dead cell counting through automated image mosaicing. ( 0,631679304597322 )
Int J Med Robot - Intraoperative measurement of femoral antetorsion using the anterior cortical angle method: a novel use for smartphones. ( 0,614508690151612 )
Res Synth Methods - Practicalities of using a modified version of the Cochrane Collaboration risk of bias tool for randomised and non-randomised study designs applied in a health technology assessment setting. ( 0,595810934722785 )
J Clin Monit Comput - Comparison of SNAP? II and BIS Vista indices during normothermic cardiopulmonary bypass under isoflurane anesthesia. ( 0,593815515857947 )
Comput. Biol. Med. - Gait variability and stability measures: minimum number of strides and within-session reliability. ( 0,593566600954183 )
J Clin Monit Comput - Masseter muscle oxygen saturation is associated with central venous oxygen saturation in patients with severe sepsis. ( 0,591668267890913 )
J Chem Inf Model - Predictions of BuChE inhibitors using support vector machine and naive Bayesian classification techniques in drug discovery. ( 0,588515055512935 )
J Clin Monit Comput - Validation of indirect calorimetry for measurement of energy expenditure in healthy volunteers undergoing pressure controlled non-invasive ventilation support. ( 0,583168389220765 )
J Chem Inf Model - Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions. ( 0,581224315743189 )
J Clin Monit Comput - Peripheral tissue oximetry: comparing three commercial near-infrared spectroscopy oximeters on the forearm. ( 0,577369180621951 )
J Clin Monit Comput - Comparison of ear and chest probes in transcutaneous carbon dioxide pressure measurements during general anesthesia in adults. ( 0,575342597102345 )
Comput. Biol. Med. - Inter- and intra-observer variability analysis of completely automated cIMT measurement software (AtheroEdge?) and its benchmarking against commercial ultrasound scanner and expert Readers. ( 0,570112014359259 )
J Chem Inf Model - Exploring the biologically relevant chemical space for drug discovery. ( 0,563663034525461 )
J Chem Inf Model - New benchmark for chemical nomenclature software. ( 0,562571497772038 )
Perspect Health Inf Manag - Projected impact of the ICD-10-CM/PCS conversion on longitudinal data and the Joint Commission Core Measures. ( 0,561119770433644 )
Curr Comput Aided Drug Des - QSAR Models for the Reactivation of Sarin Inhibited AChE by Quaternary Pyridinium Oximes Based on Monte Carlo Method. ( 0,559590277444928 )
J Chem Inf Model - Optimization of molecular representativeness. ( 0,55898935349366 )
Comput Methods Programs Biomed - Extracting more information from EEG recordings for a better description of sleep. ( 0,55834100704329 )
J Med Syst - Automatic quantification of spinal curvature in scoliotic radiograph using image processing. ( 0,557254772827694 )
J Chem Inf Model - Application of the 4D fingerprint method with a robust scoring function for scaffold-hopping and drug repurposing strategies. ( 0,556795465072762 )
Comput Math Methods Med - Exploratory bioinformatics study of lncRNAs in Alzheimer's disease mRNA sequences with application to drug development. ( 0,552407471876732 )
J Chem Inf Model - Modeling drug-induced anorexia by molecular topology. ( 0,551358902938989 )
J Chem Inf Model - Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets. ( 0,55105038855275 )
J Chem Inf Model - How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space. ( 0,549779519597272 )
J Chem Inf Model - Automatic tailoring and transplanting: a practical method that makes virtual screening more useful. ( 0,549651266710611 )
J Chem Inf Model - A new protocol for predicting novel GSK-3? ATP competitive inhibitors. ( 0,54933757021587 )
J Clin Monit Comput - Cardiac index measurements by transcutaneous Doppler ultrasound and transthoracic echocardiography in adult and pediatric emergency patients. ( 0,548668726258039 )
J Chem Inf Model - Best of both worlds: combining pharma data and state of the art modeling technology to improve in Silico pKa prediction. ( 0,547069894824052 )
J Chem Inf Model - Improving classical substructure-based virtual screening to handle extrapolation challenges. ( 0,546175099033866 )
J Chem Inf Model - Merging applicability domains for in silico assessment of chemical mutagenicity. ( 0,544949108823259 )
J Chem Inf Model - Freely available conformer generation methods: how good are they? ( 0,544790847695007 )
J Chem Inf Model - Profile-QSAR: a novel meta-QSAR method that combines activities across the kinase family to accurately predict affinity, selectivity, and cellular activity. ( 0,54455364853306 )
J Chem Inf Model - Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17. ( 0,543543473629186 )
IEEE J Biomed Health Inform - Identification of microsatellites in DNA using adaptive S-transform. ( 0,542529209872458 )
J Chem Inf Model - Structure-based design and screen of novel inhibitors for class II 3-hydroxy-3-methylglutaryl coenzyme A reductase from Streptococcus pneumoniae. ( 0,541880578118321 )
J Chem Inf Model - Boosting virtual screening enrichments with data fusion: coalescing hits from two-dimensional fingerprints, shape, and docking. ( 0,540343784614617 )
J Chem Inf Model - Frequency of occurrence and potency range distribution of activity cliffs in bioactive compounds. ( 0,539587591432705 )
J Chem Inf Model - Profile-QSAR and Surrogate AutoShim protein-family modeling of proteases. ( 0,539056818214346 )
J Clin Monit Comput - Evaluation of the estimated continuous cardiac output monitoring system in adults and children undergoing kidney transplant surgery: a pilot study. ( 0,538439743045932 )
Comput. Aided Surg. - Non-invasive quantification of lower limb mechanical alignment in flexion. ( 0,532333503051258 )
J Chem Inf Model - Plane of best fit: a novel method to characterize the three-dimensionality of molecules. ( 0,531857996251627 )
Methods Inf Med - Measuring inter-observer agreement in contour delineation of medical imaging in a dummy run using Fleiss' kappa. ( 0,531348333044797 )
J Chem Inf Model - Structural similarity based kriging for quantitative structure activity and property relationship modeling. ( 0,531348146641307 )
Comput Math Methods Med - Paraxial ocular measurements and entries in spectral and modal matrices: analogy and application. ( 0,530441731640023 )
J Chem Inf Model - Hsp90 inhibitors, part 2: combining ligand-based and structure-based approaches for virtual screening application. ( 0,530211008897987 )
J Chem Inf Model - Quantitative structure-activity relationship models of clinical pharmacokinetics: clearance and volume of distribution. ( 0,530046122977944 )
J Chem Inf Model - ColBioS-FlavRC: a collection of bioselective flavonoids and related compounds filtered from high-throughput screening outcomes. ( 0,529845400074401 )
J Am Med Inform Assoc - Drug repurposing: mining protozoan proteomes for targets of known bioactive compounds. ( 0,52767617488294 )
J Chem Inf Model - Conditional probabilistic analysis for prediction of the activity landscape and relative compound activities. ( 0,52758268036118 )
J Chem Inf Model - MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs. ( 0,527110056389241 )
Int J Comput Assist Radiol Surg - New method for internal anal sphincter measurements: feasibility study. ( 0,526920623178085 )
J Chem Inf Model - Identification and validation of novel PERK inhibitors. ( 0,525874195326051 )
J Chem Inf Model - Similarity boosted quantitative structure-activity relationship--a systematic study of enhancing structural descriptors by molecular similarity. ( 0,525162466203306 )
J Chem Inf Model - Molecular dynamics simulation and binding energy calculation for estimation of oligonucleotide duplex thermostability in RNA-based therapeutics. ( 0,524045549408474 )
Med Biol Eng Comput - Intra-protocol repeatability and inter-protocol agreement for the analysis of scapulo-humeral coordination. ( 0,52395352685923 )
J Chem Inf Model - Blocked inverted indices for exact clustering of large chemical spaces. ( 0,523805887490247 )
J Chem Inf Model - Statistical analysis and compound selection of combinatorial libraries for soluble epoxide hydrolase. ( 0,523207248317998 )
Comput Biol Chem - Drug-target network and polypharmacology studies of a Traditional Chinese Medicine for type II diabetes mellitus. ( 0,52298101461994 )
J Chem Inf Model - Jointly handling potency and toxicity of antimicrobial peptidomimetics by simple rules from desirability theory and chemoinformatics. ( 0,522798400003121 )
J Clin Monit Comput - The ability of the Vigileo-FloTrac system to measure cardiac output and track cardiac output changes during one-lung ventilation. ( 0,522219349919554 )
J Chem Inf Model - Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening. ( 0,521169794882816 )
Brief. Bioinformatics - A comparative study of statistical methods used to identify dependencies between gene expression signals. ( 0,52107729775934 )
J Chem Inf Model - Synthesis, bioassay, and molecular field topology analysis of diverse vasodilatory heterocycles. ( 0,520305902373016 )
BMC Med Inform Decis Mak - Statistical process control for data without inherent order. ( 0,519882561161479 )
AMIA Annu Symp Proc - From simply inaccurate to complex and inaccurate: complexity in standards-based quality measures. ( 0,518992015550261 )
J Chem Inf Model - Hsp90 inhibitors, part 1: definition of 3-D QSAutogrid/R models as a tool for virtual screening. ( 0,517889532358674 )
J Chem Inf Model - Construction and use of fragment-augmented molecular Hasse diagrams. ( 0,517772493835555 )
J Chem Inf Model - Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening. ( 0,51765839487845 )
J Chem Inf Model - Automated selection of compounds with physicochemical properties to maximize bioavailability and druglikeness. ( 0,517548859041127 )
J Chem Inf Model - A new approach to radial basis function approximation and its application to QSAR. ( 0,517527524286862 )
J Chem Inf Model - Systematic identification of scaffolds representing compounds active against individual targets and single or multiple target families. ( 0,517195468447797 )
J Chem Inf Model - QSAR classification model for antibacterial compounds and its use in virtual screening. ( 0,516584030277446 )
Int J Neural Syst - Event-related complexity analysis and its application in the detection of facial attractiveness. ( 0,51597804620584 )
J Clin Monit Comput - Comparison of two different generations of NIRS devices and transducers in healthy volunteers and ICU patients. ( 0,514439353169557 )
Comput Methods Programs Biomed - Ultrasound IMT measurement on a multi-ethnic and multi-institutional database: our review and experience using four fully automated and one semi-automated methods. ( 0,51386156945089 )
J Chem Inf Model - Acetylcholinesterase inhibitors: structure based design, synthesis, pharmacophore modeling, and virtual screening. ( 0,513396572667192 )
J Chem Inf Model - A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate. ( 0,513041097586156 )
J Chem Inf Model - Identification of inhibitors against p90 ribosomal S6 kinase 2 (RSK2) through structure-based virtual screening with the inhibitor-constrained refined homology model. ( 0,512839108509686 )
J Chem Inf Model - Combinatorial ? computational ? cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants. ( 0,512238655598143 )
J Chem Inf Model - Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands. ( 0,511627122370243 )
Comput Math Methods Med - Path-counting formulas for generalized kinship coefficients and condensed identity coefficients. ( 0,511118998810844 )
Comput. Biol. Med. - Computational identification of novel histone deacetylase inhibitors by docking based QSAR. ( 0,510201913314906 )
Comput Methods Programs Biomed - Automated segmentation of optic disc region on retinal fundus photographs: Comparison of contour modeling and pixel classification methods. ( 0,510184397022537 )
J Chem Inf Model - Capturing structure-activity relationships from chemogenomic spaces. ( 0,509197179838814 )
Comput. Biol. Med. - Predicting biological activity: computational approach using novel distance based molecular descriptors. ( 0,509040639355445 )
Comput Methods Programs Biomed - Estimation of the concordance correlation coefficient for repeated measures using SAS and R. ( 0,508523863905739 )
J Chem Inf Model - Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening. ( 0,508146758074797 )
J Chem Inf Model - Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge. ( 0,508027775500774 )
J Chem Inf Model - Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set. ( 0,507766568081379 )
Comput Math Methods Med - Long-term prediction of emergency department revenue and visitor volume using autoregressive integrated moving average model. ( 0,507133290587874 )
J Chem Inf Model - A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition. ( 0,506541195961032 )
J Chem Inf Model - Design and synthesis of new antioxidants predicted by the model developed on a set of pulvinic acid derivatives. ( 0,50526490290661 )
J Chem Inf Model - Best of both worlds: on the complementarity of ligand-based and structure-based virtual screening. ( 0,505188873415554 )
Comput. Biol. Med. - Development and evaluation of an algorithm for computer analysis of maternal heart rate during labor. ( 0,504191503701489 )
J Chem Inf Model - Design of novel FLT-3 inhibitors based on dual-layer 3D-QSAR model and fragment-based compounds in silico. ( 0,503829773874695 )
J Chem Inf Model - Quantitative structure-activity relationship models of chemical transformations from matched pairs analyses. ( 0,50363445522542 )
J Chem Inf Model - In silico assessment of chemical biodegradability. ( 0,501503709273676 )