J Chem Inf Model - ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugs.

Tópicos

{ data(1714) softwar(1251) tool(1186) }
{ bind(1733) structur(1185) ligand(1036) }
{ drug(1928) target(777) effect(648) }
{ measur(2081) correl(1212) valu(896) }
{ model(2220) cell(1177) simul(1124) }
{ ehr(2073) health(1662) electron(1139) }
{ model(3404) distribut(989) bayesian(671) }
{ data(3963) clinic(1234) research(1004) }
{ model(2341) predict(2261) use(1141) }
{ data(2317) use(1299) case(1017) }
{ error(1145) method(1030) estim(1020) }
{ import(1318) role(1303) understand(862) }
{ analysi(2126) use(1163) compon(1037) }
{ survey(1388) particip(1329) question(1065) }
{ estim(2440) model(1874) function(577) }
{ method(1219) similar(1157) match(930) }
{ network(2748) neural(1063) input(814) }
{ clinic(1479) use(1117) guidelin(835) }
{ perform(1367) use(1326) method(1137) }
{ blood(1257) pressur(1144) flow(957) }
{ model(3480) simul(1196) paramet(876) }
{ medic(1828) order(1363) alert(1069) }
{ gene(2352) biolog(1181) express(1162) }
{ decis(3086) make(1611) patient(1517) }
{ method(2212) result(1239) propos(1039) }
{ can(774) often(719) complex(702) }
{ 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) }
{ sequenc(1873) structur(1644) protein(1328) }
{ featur(3375) classif(2383) classifi(1994) }
{ imag(2830) propos(1344) filter(1198) }
{ imag(2675) segment(2577) method(1081) }
{ patient(2315) diseas(1263) diabet(1191) }
{ take(945) account(800) differ(722) }
{ studi(2440) review(1878) systemat(933) }
{ motion(1329) object(1292) video(1091) }
{ assess(1506) score(1403) qualiti(1306) }
{ treatment(1704) effect(941) patient(846) }
{ surgeri(1148) surgic(1085) robot(1054) }
{ framework(1458) process(801) describ(734) }
{ problem(2511) optim(1539) algorithm(950) }
{ chang(1828) time(1643) increas(1301) }
{ learn(2355) train(1041) set(1003) }
{ concept(1167) ontolog(924) domain(897) }
{ algorithm(1844) comput(1787) effici(935) }
{ extract(1171) text(1153) clinic(932) }
{ method(1557) propos(1049) approach(1037) }
{ design(1359) user(1324) use(1319) }
{ control(1307) perform(991) simul(935) }
{ care(1570) inform(1187) nurs(1089) }
{ general(901) number(790) one(736) }
{ 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) }
{ 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) }
{ visual(1396) interact(850) tool(830) }
{ compound(1573) activ(1297) structur(1058) }
{ studi(1119) effect(1106) posit(819) }
{ spatial(1525) area(1432) region(1030) }
{ record(1888) medic(1808) patient(1693) }
{ health(3367) inform(1360) care(1135) }
{ monitor(1329) mobil(1314) devic(1160) }
{ state(1844) use(1261) util(961) }
{ research(1218) medic(880) student(794) }
{ patient(2837) hospit(1953) medic(668) }
{ model(2656) set(1616) predict(1553) }
{ age(1611) year(1155) adult(843) }
{ signal(2180) analysi(812) frequenc(800) }
{ cost(1906) reduc(1198) effect(832) }
{ group(2977) signific(1463) compar(1072) }
{ sampl(1606) size(1419) use(1276) }
{ 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) }
{ can(981) present(881) function(850) }
{ 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) }
{ result(1111) use(1088) new(759) }
{ implement(1333) system(1263) develop(1122) }
{ 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

Good and extensive experimental ADMET (absorption, distribution, metabolism, excretion, and toxicity) data is critical for developing reliable in silico ADMET models. Here we develop a PharmacoKinetics Knowledge Base (PKKB) to compile comprehensive information about ADMET properties into a single electronic repository. We incorporate more than 10000 experimental ADMET measurements of 1685 drugs into the PKKB. The ADMET properties in the PKKB include octanol/water partition coefficient, solubility, dissociation constant, intestinal absorption, Caco-2 permeability, human bioavailability, plasma protein binding, blood-plasma partitioning ratio, volume of distribution, metabolism, half-life, excretion, urinary excretion, clearance, toxicity, half lethal dose in rat or mouse, etc. The PKKB provides the most extensive collection of freely available data for ADMET properties up to date. All these ADMET properties, as well as the pharmacological information and the calculated physiochemical properties are integrated into a web-based information system. Eleven separated data sets for octanol/water partition coefficient, solubility, blood-brain partitioning, intestinal absorption, Caco-2 permeability, human oral bioavailability, and P-glycoprotein inhibitors have been provided for free download and can be used directly for ADMET modeling. The PKKB is available online at http://cadd.suda.edu.cn/admet.

Resumo Limpo

good extens experiment admet absorpt distribut metabol excret toxic data critic develop reliabl silico admet model develop pharmacokinet knowledg base pkkb compil comprehens inform admet properti singl electron repositori incorpor experiment admet measur drug pkkb admet properti pkkb includ octanolwat partit coeffici solubl dissoci constant intestin absorpt caco permeabl human bioavail plasma protein bind bloodplasma partit ratio volum distribut metabol halflif excret urinari excret clearanc toxic half lethal dose rat mous etc pkkb provid extens collect freeli avail data admet properti date admet properti well pharmacolog inform calcul physiochem properti integr webbas inform system eleven separ data set octanolwat partit coeffici solubl bloodbrain partit intestin absorpt caco permeabl human oral bioavail pglycoprotein inhibitor provid free download can use direct admet model pkkb avail onlin httpcaddsudaeducnadmet

Resumos Similares

J Biomed Inform - The Analytic Information Warehouse (AIW): a platform for analytics using electronic health record data. ( 0,640283160523316 )
J Chem Inf Model - Fragment-based docking: development of the CHARMMing Web user interface as a platform for computer-aided drug design. ( 0,588308191722034 )
J Chem Inf Model - DockoMatic 2.0: high throughput inverse virtual screening and homology modeling. ( 0,581235957710636 )
J Chem Inf Model - Molecular dynamics simulation and binding energy calculation for estimation of oligonucleotide duplex thermostability in RNA-based therapeutics. ( 0,578481150524454 )
J Am Med Inform Assoc - Normalization and standardization of electronic health records for high-throughput phenotyping: the SHARPn consortium. ( 0,576988434468908 )
J Integr Bioinform - Oncology in vivo data integration for hypothesis generation. ( 0,576532195873562 )
J Chem Inf Model - Structural modeling of HCV NS3/4A serine protease drug-resistance mutations using end-point continuum solvation and side-chain flexibility calculations. ( 0,57092220130902 )
Brief. Bioinformatics - Bioinformatics tools and database resources for systems genetics analysis in mice--a short review and an evaluation of future needs. ( 0,569500898124748 )
Brief. Bioinformatics - Systematic analysis of the Plk-mediated phosphoregulation in eukaryotes. ( 0,569420609293071 )
Brief. Bioinformatics - Network-based drug discovery by integrating systems biology and computational technologies. ( 0,565484116024718 )
J Chem Inf Model - 3-D QSAutogrid/R: an alternative procedure to build 3-D QSAR models. Methodologies and applications. ( 0,56445591207963 )
J Chem Inf Model - Key amino acid associated with acephate detoxification by Cydia pomonella carboxylesterase based on molecular dynamics with alanine scanning and site-directed mutagenesis. ( 0,559658516056134 )
AMIA Annu Symp Proc - Enabling Hierarchical View of RxNorm with NDF-RT Drug Classes. ( 0,559369543163081 )
J Chem Inf Model - g_mmpbsa--a GROMACS tool for high-throughput MM-PBSA calculations. ( 0,559219349691163 )
Comput Methods Programs Biomed - Online analysis of in vitro resistance to antimalarial drugs through nonlinear regression. ( 0,5579624499627 )
Int J Med Robot - Finite element modelling of maxillofacial surgery and facial expressions--a preliminary study. ( 0,554853853660889 )
Brief. Bioinformatics - RNA tertiary structure prediction with ModeRNA. ( 0,553986192313411 )
Methods Inf Med - Enabling GeneHunter as a grid service: a case study for implementing analytical services in biomedical grids. ( 0,548157399198468 )
J Chem Inf Model - SERAPhiC: a benchmark for in silico fragment-based drug design. ( 0,544124855475493 )
J Chem Inf Model - AsteriX: a Web server to automatically extract ligand coordinates from figures in PDF articles. ( 0,542606340608368 )
J Chem Inf Model - JGromacs: a Java package for analyzing protein simulations. ( 0,542450310271188 )
Comput. Biol. Med. - Structural modeling and simulation studies of human cyclooxygenase (COX) isozymes with selected terpenes: implications in drug designing and development. ( 0,542358055800012 )
Methods Inf Med - SS-MIX: a ministry project to promote standardized healthcare information exchange. ( 0,5402919648713 )
J Chem Inf Model - Functional motions modulating VanA ligand binding unraveled by self-organizing maps. ( 0,539455381945409 )
Comput Math Methods Med - Modeling the antioxidant capacity of red wine from different production years and sources under censoring. ( 0,538196051654043 )
J Med Syst - A generative tool for building health applications driven by ISO 13606 archetypes. ( 0,535457048027636 )
Curr Protoc Bioinformatics - Using PeptideAtlas, SRMAtlas, and PASSEL: Comprehensive Resources for Discovery and Targeted Proteomics. ( 0,53490859142416 )
J Med Syst - Development and evaluation of tools for measuring the quality of experience (QoE) in mHealth applications. ( 0,530674092609979 )
J Chem Inf Model - Theoretical studies on the susceptibility of oseltamivir against variants of 2009 A/H1N1 influenza neuraminidase. ( 0,5291642568246 )
J Chem Inf Model - CHARMM-GUI micelle builder for pure/mixed micelle and protein/micelle complex systems. ( 0,527533616755425 )
J Chem Inf Model - A Refined Model of the HCV NS5A protein bound to daclatasvir explains drug-resistant mutations and activity against divergent genotypes. ( 0,526895258335 )
J. Comput. Biol. - Discovery of protein complexes with core-attachment structures from Tandem Affinity Purification (TAP) data. ( 0,525598713960696 )
J Am Med Inform Assoc - Development and evaluation of a comprehensive clinical decision support taxonomy: comparison of front-end tools in commercial and internally developed electronic health record systems. ( 0,525506138558039 )
J Chem Inf Model - MOSAIC: a data model and file formats for molecular simulations. ( 0,525250679817075 )
J Chem Inf Model - Detailed mechanism of squalene epoxidase inhibition by terbinafine. ( 0,524760186476798 )
Methods Inf Med - An epidemiological modeling and data integration framework. ( 0,524593705601467 )
J Chem Inf Model - Assessing hERG pore models as templates for drug docking using published experimental constraints: the inactivated state in the context of drug block. ( 0,523774601282063 )
J Chem Inf Model - Conformation control of abiotic a-helical foldamers. ( 0,522676785229276 )
Comput Math Methods Med - Simulation of arrhythmogenic effect of rogue RyRs in failing heart by using a coupled model. ( 0,52252337070659 )
J Am Med Inform Assoc - The NIAID Division of AIDS enterprise information system: integrated decision support for global clinical research programs. ( 0,521547201877884 )
J Chem Inf Model - ZINC: a free tool to discover chemistry for biology. ( 0,518729394850156 )
Wiley Interdiscip Rev Syst Biol Med - Personalizing oncology treatments by predicting drug efficacy, side-effects, and improved therapy: mathematics, statistics, and their integration. ( 0,518323472907966 )
AMIA Annu Symp Proc - Target Contour Testing/Instructional Computer Software (TaCTICS): A Novel Training and Evaluation Platform for Radiotherapy Target Delineation. ( 0,517344754830147 )
J Chem Inf Model - Insight into crizotinib resistance mechanisms caused by three mutations in ALK tyrosine kinase using free energy calculation approaches. ( 0,517205050576281 )
J Chem Inf Model - Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase. ( 0,516128478719134 )
J Chem Inf Model - Elucidating substrate promiscuity in the human cytochrome 3A4. ( 0,514498071364208 )
Int J Health Geogr - Open-Source web-based Geographical Information System for health exposure assessment. ( 0,513926241468527 )
J Chem Inf Model - Switchable nonlinear optical properties of 5-monocyclopentadienylmetal complexes: a DFT approach. ( 0,513225800229938 )
Comput. Biol. Med. - Cyclin-dependent kinases 5 template: useful for virtual screening. ( 0,512202417755561 )
J Chem Inf Model - Free energy calculations give insight into the stereoselective hydroxylation of a-ionones by engineered cytochrome P450 BM3 mutants. ( 0,512094863117096 )
J Chem Inf Model - Anisotropic solvent model of the lipid bilayer. 2. Energetics of insertion of small molecules, peptides, and proteins in membranes. ( 0,511834419912759 )
J Chem Inf Model - Three descriptor model sets a high standard for the CSAR-NRC HiQ benchmark. ( 0,511809279772101 )
J Biomed Inform - Building a robust, scalable and standards-driven infrastructure for secondary use of EHR data: the SHARPn project. ( 0,511057466189241 )
J Chem Inf Model - Computational modeling of an epidermal growth factor receptor single-mutation resistance to cetuximab in colorectal cancer treatment. ( 0,510715502907193 )
J Med Syst - A data types profile suitable for use with ISO EN 13606. ( 0,51054641240906 )
AMIA Annu Symp Proc - Enabling cross-platform clinical decision support through Web-based decision support in commercial electronic health record systems: proposal and evaluation of initial prototype implementations. ( 0,510002321433875 )
Comput. Biol. Med. - IVUSAngio tool: a publicly available software for fast and accurate 3D reconstruction of coronary arteries. ( 0,509627336213906 )
J Chem Inf Model - HADDOCK(2P2I): a biophysical model for predicting the binding affinity of protein-protein interaction inhibitors. ( 0,508870468800056 )
J Chem Inf Model - Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and its application on modeling ligand functionality for 5HT-subtype GPCR families. ( 0,507984403961165 )
J Chem Inf Model - Serendipitous discovery of short peptides from natural products as tyrosinase inhibitors. ( 0,507853243827787 )
J Chem Inf Model - Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches. ( 0,507093876691244 )
J Chem Inf Model - Identification of a new binding site in E. coli FabH using Molecular dynamics simulations: validation by computational alanine mutagenesis and docking studies. ( 0,507005654552929 )
J Chem Inf Model - Computational study on the drug resistance mechanism against HCV NS3/4A protease inhibitors vaniprevir and MK-5172 by the combination use of molecular dynamics simulation, residue interaction network, and substrate envelope analysis. ( 0,50600632128562 )
J Chem Inf Model - Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state. ( 0,502806557561973 )
Methods Inf Med - UceWeb: a web-based collaborative tool for collecting and sharing quality of life data. ( 0,501886638809383 )
J Chem Inf Model - A pragmatic approach using first-principle methods to address site of metabolism with implications for reactive metabolite formation. ( 0,501869249588287 )
J Chem Inf Model - Predicting drug-target interactions using probabilistic matrix factorization. ( 0,501732230517463 )
J Am Med Inform Assoc - Enabling distributed electronic research data collection for a rural Appalachian tobacco cessation study. ( 0,501366925774685 )
J Chem Inf Model - Computational prediction of structure-activity relationships for the binding of aminocyclitols to ?-glucocerebrosidase. ( 0,500866641134958 )
J. Comput. Biol. - Exploring the landscape of protein-ligand interaction energy using probabilistic approach. ( 0,500462249104758 )
J Chem Inf Model - Predicting the binding mode of known NCp7 inhibitors to facilitate the design of novel modulators. ( 0,499126794672504 )
J Chem Inf Model - Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach. ( 0,498838619891809 )
J Chem Inf Model - HotLig: a molecular surface-directed approach to scoring protein-ligand interactions. ( 0,497692117572185 )
J Chem Inf Model - Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities? ( 0,49687286200879 )
Comput Math Methods Med - Effective admittivity of biological tissues as a coefficient of elliptic PDE. ( 0,496818548045687 )
J Chem Inf Model - Residue preference mapping of ligand fragments in the Protein Data Bank. ( 0,495758947673116 )
J Chem Inf Model - 2D SMARTCyp reactivity-based site of metabolism prediction for major drug-metabolizing cytochrome P450 enzymes. ( 0,495191784682379 )
J Integr Bioinform - A flexible statistics web processing service--added value for information systems for experiment data. ( 0,49506452588703 )
J Integr Bioinform - Automatic knowledge extraction in sequencing analysis with multiagent system and grid computing. ( 0,494931753342148 )
Comput Biol Chem - Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates. ( 0,493979029538195 )
J Integr Bioinform - Tracking T and B cells from two-photon microscopy imaging using constrained SMC clusters. ( 0,492450599236206 )
J Chem Inf Model - Structure and ligand-based design of mTOR and PI3-kinase inhibitors leading to the clinical candidates VS-5584 (SB2343) and SB2602. ( 0,491534539551797 )
Int J Comput Assist Radiol Surg - A DICOM-based 2nd generation Molecular Imaging Data Grid implementing the IHE XDS-i integration profile. ( 0,49153402679613 )
J Chem Inf Model - Structural insight into the unique binding properties of pyridylethanol(phenylethyl)amine inhibitor in human CYP51. ( 0,491352788674524 )
Methods Inf Med - Missing semantic annotation in databases. The root cause for data integration and migration problems in information systems. ( 0,491010370917391 )
J Chem Inf Model - Structural basis for the mutation-induced dysfunction of human CYP2J2: a computational study. ( 0,490724379794447 )
J Chem Inf Model - Impact of resistance mutations on inhibitor binding to HIV-1 integrase. ( 0,490687443969656 )
BMC Med Inform Decis Mak - Comparison of clinical knowledge management capabilities of commercially-available and leading internally-developed electronic health records. ( 0,490105536563765 )
J Chem Inf Model - How does catalase release nitric oxide? A computational structure-activity relationship study. ( 0,490023414400054 )
J Chem Inf Model - Insights on the facet specific adsorption of amino acids and peptides toward platinum. ( 0,489179952099974 )
J Chem Inf Model - Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents. ( 0,48905322342407 )
J Chem Inf Model - Drug effect prediction by polypharmacology-based interaction profiling. ( 0,487883515718401 )
Comput Methods Programs Biomed - Numerical framework to model temporally resolved multi-stage dynamic systems. ( 0,487859983546477 )
J Chem Inf Model - Interactions of halichondrin B and eribulin with tubulin. ( 0,487760716811942 )
J Chem Inf Model - Resolution of discordant HIV-1 protease resistance rankings using molecular dynamics simulations. ( 0,48669074496053 )
Comput. Biol. Med. - Predicting DNA-mediated drug delivery in interior carcinoma using electromagnetically excited nanoparticles. ( 0,486574955954389 )
Comput. Biol. Med. - Analysis of the structure of calpain-10 and its interaction with the protease inhibitor SNJ-1715. ( 0,48633320048793 )
J Chem Inf Model - CYANOS: a data management system for natural product drug discovery efforts using cultured microorganisms. ( 0,485867858619252 )
Sci Data - Synaptic molecular imaging in spared and deprived columns of mouse barrel cortex with array tomography. ( 0,485760047313031 )
Comput Math Methods Med - Transcriptional protein-protein cooperativity in POU/HMG/DNA complexes revealed by normal mode analysis. ( 0,485706012506564 )