| Year |
Citation |
Score |
| 2018 |
Peng Y, Dong H, Welsh WJ. Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands. Journal of Chemical Information and Modeling. PMID 30497261 DOI: 10.1021/acs.jcim.8b00521 |
0.32 |
|
| 2016 |
Bansal N, Kimani S, Singh K, Comollo T, Kumar S, Kholodovych V, Peng Y, Welsh W, Joseph B, Birge RB. Abstract 348: Small molecule Axl Ig1-Gas6 inhibitors block Gas6-inducible Axl signaling and suppress tumorigenicity Cancer Research. 76: 348-348. DOI: 10.1158/1538-7445.Am2016-348 |
0.33 |
|
| 2016 |
Li G, Xing X, Welsh W, Rabitz H. High dimensional model representation constructed by support vector regression. I. Independent variables with known probability distributions Journal of Mathematical Chemistry. 1-26. DOI: 10.1007/S10910-016-0690-Z |
0.322 |
|
| 2015 |
Abdelhamid DS, Zhang Y, Lewis DR, Moghe PV, Welsh WJ, Uhrich KE. Tartaric acid-based amphiphilic macromolecules with ether linkages exhibit enhanced repression of oxidized low density lipoprotein uptake. Biomaterials. 53: 32-9. PMID 25890704 DOI: 10.1016/J.Biomaterials.2015.02.038 |
0.338 |
|
| 2015 |
Martin AA, Tomasini M, Kholodovych V, Gu L, Sommerfeld SD, Uhrich KE, Murthy NS, Welsh WJ, Moghe PV. Carbohydrate-derived amphiphilic macromolecules: a biophysical structural characterization and analysis of binding behaviors to model membranes. Journal of Functional Biomaterials. 6: 171-91. PMID 25855953 DOI: 10.3390/Jfb6020171 |
0.359 |
|
| 2015 |
Osimitz TG, Welsh WJ, Ai N, Toole C. Polyester monomers lack ability to bind and activate both androgenic and estrogenic receptors as determined by in vitro and in silico methods. Food and Chemical Toxicology : An International Journal Published For the British Industrial Biological Research Association. 75: 128-38. PMID 25455886 DOI: 10.1016/J.Fct.2014.10.015 |
0.326 |
|
| 2014 |
Ai N, Welsh WJ, Santhanam U, Hu H, Lyga J. Novel virtual screening approach for the discovery of human tyrosinase inhibitors. Plos One. 9: e112788. PMID 25426625 DOI: 10.1371/Journal.Pone.0112788 |
0.345 |
|
| 2014 |
Welsh WJ, Kholodovych V, Birge R, Comollo T, Kimani S, Singh K. Abstract 1748: Novel Ig1 inhibitors of the Axl tyrosine kinase that block Gas6-inducible receptor activation Cancer Research. 74: 1748-1748. DOI: 10.1158/1538-7445.Am2014-1748 |
0.37 |
|
| 2014 |
Welsh WJ, Peng Y, Mundra JJ, Avrutik JF, Yoon TC, Meillier AM, Howells RD. Abstract 1626: Novel trisubstituted triazoles modeled from naltrindole inhibit the proliferation of human multiple myeloma cells Cancer Research. 74: 1626-1626. DOI: 10.1158/1538-7445.Am2014-1626 |
0.323 |
|
| 2013 |
Zauhar RJ, Gianti E, Welsh WJ. Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery. Journal of Computer-Aided Molecular Design. 27: 1009-36. PMID 24366428 DOI: 10.1007/S10822-013-9698-7 |
0.341 |
|
| 2013 |
Lewis DR, Kholodovych V, Tomasini MD, Abdelhamid D, Petersen LK, Welsh WJ, Uhrich KE, Moghe PV. In silico design of anti-atherogenic biomaterials. Biomaterials. 34: 7950-9. PMID 23891521 DOI: 10.1016/J.Biomaterials.2013.07.011 |
0.395 |
|
| 2013 |
Helsley RN, Sui Y, Ai N, Park SH, Welsh WJ, Zhou C. Pregnane X receptor mediates dyslipidemia induced by the HIV protease inhibitor amprenavir in mice. Molecular Pharmacology. 83: 1190-9. PMID 23519392 DOI: 10.1124/Mol.113.085753 |
0.336 |
|
| 2013 |
Howells RD, Mundra JJ, Howells A, Howells G, Peng Y, Welsh W. Abstract 5548: Novel small-molecule delta opioid receptor ligands modeled from naltrindole inhibit the proliferation of human U266 multiple myeloma cells. Cancer Research. 73: 5548-5548. DOI: 10.1158/1538-7445.Am2013-5548 |
0.327 |
|
| 2012 |
Duan P, Li S, Ai N, Hu L, Welsh WJ, You G. Potent inhibitors of human organic anion transporters 1 and 3 from clinical drug libraries: discovery and molecular characterization. Molecular Pharmaceutics. 9: 3340-6. PMID 22973893 DOI: 10.1021/Mp300365T |
0.344 |
|
| 2012 |
Fomovska A, Wood RD, Mui E, Dubey JP, Ferreira LR, Hickman MR, Lee PJ, Leed SE, Auschwitz JM, Welsh WJ, Sommerville C, Woods S, Roberts C, McLeod R. Salicylanilide inhibitors of Toxoplasma gondii. Journal of Medicinal Chemistry. 55: 8375-91. PMID 22970937 DOI: 10.1021/Jm3007596 |
0.336 |
|
| 2012 |
Hehir S, Plourde NM, Gu L, Poree DE, Welsh WJ, Moghe PV, Uhrich KE. Carbohydrate composition of amphiphilic macromolecules influences physicochemical properties and binding to atherogenic scavenger receptor A. Acta Biomaterialia. 8: 3956-62. PMID 22835678 DOI: 10.1016/J.Actbio.2012.07.022 |
0.356 |
|
| 2012 |
Osimitz TG, Eldridge ML, Sloter E, Welsh W, Ai N, Sayler GS, Menn F, Toole C. Lack of androgenicity and estrogenicity of the three monomers used in Eastman's Tritan™ copolyesters. Food and Chemical Toxicology : An International Journal Published For the British Industrial Biological Research Association. 50: 2196-205. PMID 22343188 DOI: 10.1016/J.Fct.2012.02.010 |
0.317 |
|
| 2011 |
Gubskaya AV, Bonates TO, Kholodovych V, Hammer P, Welsh WJ, Langer R, Kohn J. Logical Analysis of Data in Structure-Activity Investigation of Polymeric Gene Delivery. Macromolecular Theory and Simulations. 20: 275-285. PMID 25663794 DOI: 10.1002/Mats.201000087 |
0.39 |
|
| 2011 |
Zang Q, Keire DA, Buhse LF, Wood RD, Mital DP, Haque S, Srinivasan S, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ. Identification of heparin samples that contain impurities or contaminants by chemometric pattern recognition analysis of proton NMR spectral data. Analytical and Bioanalytical Chemistry. 401: 939-55. PMID 21678118 DOI: 10.1007/S00216-011-5155-4 |
0.319 |
|
| 2011 |
Sushko I, Novotarskyi S, Körner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, ... ... Welsh WJ, et al. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. Journal of Computer-Aided Molecular Design. 25: 533-54. PMID 21660515 DOI: 10.1186/1758-2946-3-S1-P20 |
0.32 |
|
| 2011 |
Kortagere S, Mui E, McLeod R, Welsh WJ. Rapid discovery of inhibitors of Toxoplasma gondii using hybrid structure-based computational approach. Journal of Computer-Aided Molecular Design. 25: 403-11. PMID 21359560 DOI: 10.1007/S10822-011-9420-6 |
0.337 |
|
| 2011 |
Zang Q, Keire DA, Wood RD, Buhse LF, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ. Combining (1)H NMR spectroscopy and chemometrics to identify heparin samples that may possess dermatan sulfate (DS) impurities or oversulfated chondroitin sulfate (OSCS) contaminants. Journal of Pharmaceutical and Biomedical Analysis. 54: 1020-9. PMID 21215547 DOI: 10.1016/J.Jpba.2010.12.008 |
0.367 |
|
| 2011 |
Zang Q, Keire DA, Wood RD, Buhse LF, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ. Class modeling analysis of heparin 1H NMR spectral data using the soft independent modeling of class analogy and unequal class modeling techniques. Analytical Chemistry. 83: 1030-9. PMID 21192734 DOI: 10.1021/Ac102832T |
0.366 |
|
| 2011 |
Zang Q, Keire DA, Wood RD, Buhse LF, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ. Determination of galactosamine impurities in heparin samples by multivariate regression analysis of their (1)H NMR spectra. Analytical and Bioanalytical Chemistry. 399: 635-49. PMID 20953772 DOI: 10.1007/S00216-010-4268-5 |
0.34 |
|
| 2010 |
Passic SR, Ferguson ML, Catalone BJ, Kish-Catalone T, Kholodovych V, Zhu W, Welsh W, Rando R, Howett MK, Wigdahl B, Labib M, Krebs FC. Structure-activity relationships of polybiguanides with activity against human immunodeficiency virus type 1 Biomedicine and Pharmacotherapy. 64: 723-732. PMID 21106331 DOI: 10.1016/J.Biopha.2010.10.001 |
0.364 |
|
| 2010 |
Fernández JR, Sweet ES, Welsh WJ, Firestein BL. Identification of small molecule compounds with higher binding affinity to guanine deaminase (cypin) than guanine. Bioorganic & Medicinal Chemistry. 18: 6748-55. PMID 20716488 DOI: 10.1016/J.Bmc.2010.07.054 |
0.364 |
|
| 2010 |
Peng Y, Zhang Q, Snyder GL, Zhu H, Yao W, Tomesch J, Papke RL, O'Callaghan JP, Welsh WJ, Wennogle LP. Discovery of novel alpha7 nicotinic receptor antagonists. Bioorganic & Medicinal Chemistry Letters. 20: 4825-30. PMID 20638843 DOI: 10.1016/J.Bmcl.2010.06.103 |
0.528 |
|
| 2010 |
Kortagere S, Welsh WJ, Morrisey JM, Daly T, Ejigiri I, Sinnis P, Vaidya AB, Bergman LW. Structure-based design of novel small-molecule inhibitors of Plasmodium falciparum. Journal of Chemical Information and Modeling. 50: 840-9. PMID 20426475 DOI: 10.1021/Ci100039K |
0.321 |
|
| 2010 |
Olabisi O, Kholodovych V, Kamal AN, Stewart-Singleton S, Andayah C, Wood R, Welsh W. Abstract A13: Discovery of selective inhibitors of the kinase and metastatic activities of the activated Cdc42-associated kinase (ACK1) Clinical Cancer Research. 16. DOI: 10.1158/1078-0432.Tcmusa10-A13 |
0.328 |
|
| 2009 |
Chekmarev D, Kholodovych V, Kortagere S, Welsh WJ, Ekins S. Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors. Pharmaceutical Research. 26: 2216-24. PMID 19603258 DOI: 10.1007/S11095-009-9937-8 |
0.327 |
|
| 2009 |
Ai N, Krasowski MD, Welsh WJ, Ekins S. Understanding nuclear receptors using computational methods. Drug Discovery Today. 14: 486-94. PMID 19429508 DOI: 10.1016/J.Drudis.2009.03.003 |
0.339 |
|
| 2009 |
Plourde NM, Kortagere S, Welsh W, Moghe PV. Structure-activity relations of nanolipoblockers with the atherogenic domain of human macrophage scavenger receptor A. Biomacromolecules. 10: 1381-91. PMID 19405544 DOI: 10.1021/Bm8014522 |
0.405 |
|
| 2009 |
Lin YS, Yasuda K, Assem M, Cline C, Barber J, Li CW, Kholodovych V, Ai N, Chen JD, Welsh WJ, Ekins S, Schuetz EG. The major human pregnane X receptor (PXR) splice variant, PXR.2, exhibits significantly diminished ligand-activated transcriptional regulation. Drug Metabolism and Disposition: the Biological Fate of Chemicals. 37: 1295-304. PMID 19251824 DOI: 10.1124/Dmd.108.025213 |
0.311 |
|
| 2009 |
Kortagere S, Chekmarev D, Welsh WJ, Ekins S. Hybrid scoring and classification approaches to predict human pregnane X receptor activators. Pharmaceutical Research. 26: 1001-11. PMID 19115096 DOI: 10.1007/S11095-008-9809-7 |
0.324 |
|
| 2009 |
Thakkar N, Pirrone V, Passic S, Zhu W, Kholodovych V, Welsh W, Rando RF, Labib ME, Wigdahl B, Krebs FC. Specific interactions between the viral coreceptor CXCR4 and the biguanide-based compound NB325 mediate inhibition of human immunodeficiency virus type 1 infection. Antimicrobial Agents and Chemotherapy. 53: 631-8. PMID 19047650 DOI: 10.1128/Aac.00866-08 |
0.315 |
|
| 2009 |
Kortagere S, Chekmarev D, Welsh WJ, Ekins S. Hybrid Scoring and Classification Using Shape-Based Approaches to Predict Human PXR Activators Biophysical Journal. 96: 445a. DOI: 10.1016/J.Bpj.2008.12.2285 |
0.41 |
|
| 2008 |
Ekins S, Kholodovych V, Ai N, Sinz M, Gal J, Gera L, Welsh WJ, Bachmann K, Mani S. Computational discovery of novel low micromolar human pregnane X receptor antagonists. Molecular Pharmacology. 74: 662-72. PMID 18579710 DOI: 10.1124/Mol.108.049437 |
0.365 |
|
| 2008 |
Kortagere S, Ekins S, Welsh WJ. Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships. Journal of Molecular Graphics & Modelling. 27: 170-7. PMID 18524655 DOI: 10.1016/J.Jmgm.2008.04.001 |
0.33 |
|
| 2008 |
Chekmarev DS, Kholodovych V, Balakin KV, Ivanenkov Y, Ekins S, Welsh WJ. Shape signatures: new descriptors for predicting cardiotoxicity in silico. Chemical Research in Toxicology. 21: 1304-14. PMID 18461975 DOI: 10.1021/Tx800063R |
0.387 |
|
| 2008 |
Kortagere S, Chekmarev D, Welsh WJ, Ekins S. New predictive models for blood-brain barrier permeability of drug-like molecules. Pharmaceutical Research. 25: 1836-45. PMID 18415049 DOI: 10.1007/S11095-008-9584-5 |
0.308 |
|
| 2008 |
Reschly EJ, Ai N, Welsh WJ, Ekins S, Hagey LR, Krasowski MD. Ligand specificity and evolution of liver X receptors. The Journal of Steroid Biochemistry and Molecular Biology. 110: 83-94. PMID 18395439 DOI: 10.1016/J.Jsbmb.2008.02.007 |
0.314 |
|
| 2008 |
Reschly EJ, Ai N, Ekins S, Welsh WJ, Hagey LR, Hofmann AF, Krasowski MD. Evolution of the bile salt nuclear receptor FXR in vertebrates. Journal of Lipid Research. 49: 1577-87. PMID 18362391 DOI: 10.1194/Jlr.M800138-Jlr200 |
0.329 |
|
| 2008 |
Fernández JR, Welsh WJ, Firestein BL. Structural characterization of the zinc binding domain in cytosolic PSD-95 interactor (cypin): Role of zinc binding in guanine deamination and dendrite branching. Proteins. 70: 873-81. PMID 17803218 DOI: 10.1002/Prot.21683 |
0.304 |
|
| 2007 |
Gubskaya AV, Kholodovych V, Knight D, Kohn J, Welsh WJ. Prediction of Fibrinogen Adsorption for Biodegradable Polymers: Integration of Molecular Dynamics and Surrogate Modeling. Polymer. 48: 5788-5801. PMID 19568328 DOI: 10.1016/J.Polymer.2007.07.007 |
0.402 |
|
| 2007 |
Yoon S, Welsh WJ, Jung H, Yoo YD. CSSP2: an improved method for predicting contact-dependent secondary structure propensity. Computational Biology and Chemistry. 31: 373-7. PMID 17644485 DOI: 10.1016/J.Compbiolchem.2007.06.002 |
0.332 |
|
| 2007 |
Kohn J, Welsh WJ, Knight D. A new approach to the rationale discovery of polymeric biomaterials. Biomaterials. 28: 4171-7. PMID 17644176 DOI: 10.1016/J.Biomaterials.2007.06.022 |
0.319 |
|
| 2007 |
Woodard CL, Keenan SM, Gerena L, Welsh WJ, Geyer JA, Waters NC. Evaluation of broad spectrum protein kinase inhibitors to probe the architecture of the malarial cyclin dependent protein kinase Pfmrk. Bioorganic & Medicinal Chemistry Letters. 17: 4961-6. PMID 17588749 DOI: 10.1016/J.Bmcl.2007.06.032 |
0.325 |
|
| 2007 |
Ekins S, Chang C, Mani S, Krasowski MD, Reschly EJ, Iyer M, Kholodovych V, Ai N, Welsh WJ, Sinz M, Swaan PW, Patel R, Bachmann K. Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites. Molecular Pharmacology. 72: 592-603. PMID 17576789 DOI: 10.1124/Mol.107.038398 |
0.383 |
|
| 2007 |
Kovalishyn VV, Kholodovych V, Tetko IV, Welsh WJ. Volume learning algorithm significantly improved PLS model for predicting the estrogenic activity of xenoestrogens. Journal of Molecular Graphics & Modelling. 26: 591-4. PMID 17433745 DOI: 10.1016/J.Jmgm.2007.03.005 |
0.361 |
|
| 2007 |
Zhang Q, Peng Y, Wang XI, Keenan SM, Arora S, Welsh WJ. Highly potent triazole-based tubulin polymerization inhibitors. Journal of Medicinal Chemistry. 50: 749-54. PMID 17249649 DOI: 10.1021/Jm061142S |
0.341 |
|
| 2006 |
Wang CY, Ai N, Arora S, Erenrich E, Nagarajan K, Zauhar R, Young D, Welsh WJ. Identification of previously unrecognized antiestrogenic chemicals using a novel virtual screening approach. Chemical Research in Toxicology. 19: 1595-601. PMID 17173372 DOI: 10.1021/Tx060218K |
0.371 |
|
| 2006 |
Kortagere S, Welsh WJ. Development and application of hybrid structure based method for efficient screening of ligands binding to G-protein coupled receptors. Journal of Computer-Aided Molecular Design. 20: 789-802. PMID 17054015 DOI: 10.1007/S10822-006-9077-8 |
0.373 |
|
| 2006 |
Wang CY, Li CW, Chen JD, Welsh WJ. Structural model reveals key interactions in the assembly of the pregnane X receptor/corepressor complex. Molecular Pharmacology. 69: 1513-7. PMID 16452398 DOI: 10.1124/Mol.106.022368 |
0.347 |
|
| 2005 |
Peng Y, Keenan SM, Welsh WJ. Structural model of the Plasmodium CDK, Pfmrk, a novel target for malaria therapeutics. Journal of Molecular Graphics & Modelling. 24: 72-80. PMID 16046158 DOI: 10.1016/J.Jmgm.2005.06.002 |
0.409 |
|
| 2005 |
Peng Y, Keenan SM, Zhang Q, Welsh WJ. 3D-QSAR comparative molecular field analysis on delta opioid receptor agonist SNC80 and its analogs. Journal of Molecular Graphics & Modelling. 24: 25-33. PMID 15950508 DOI: 10.1016/J.Jmgm.2005.05.001 |
0.456 |
|
| 2005 |
Sun Y, Welsh WJ, Latour RA. Prediction of the orientations of adsorbed protein using an empirical energy function with implicit solvation. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 5616-26. PMID 15924498 DOI: 10.1021/La046932O |
0.306 |
|
| 2005 |
Keenan SM, DeLisle RK, Welsh WJ, Paula S, Ball WJ. Elucidation of the Na+, K+-ATPase digitalis binding site. Journal of Molecular Graphics & Modelling. 23: 465-75. PMID 15886034 DOI: 10.1016/J.Jmgm.2005.02.001 |
0.356 |
|
| 2005 |
Chen D, Wang CY, Lambert JD, Ai N, Welsh WJ, Yang CS. Inhibition of human liver catechol-O-methyltransferase by tea catechins and their metabolites: structure-activity relationship and molecular-modeling studies. Biochemical Pharmacology. 69: 1523-31. PMID 15857617 DOI: 10.1016/J.Bcp.2005.01.024 |
0.347 |
|
| 2005 |
Lambert JD, Chen D, Wang CY, Ai N, Sang S, Ho CT, Welsh WJ, Yang CS. Benzotropolone inhibitors of estradiol methylation: kinetics and in silico modeling studies. Bioorganic & Medicinal Chemistry. 13: 2501-7. PMID 15755652 DOI: 10.1016/J.Bmc.2005.01.037 |
0.327 |
|
| 2005 |
Peng Y, Keenan SM, Zhang Q, Kholodovych V, Welsh WJ. 3D-QSAR comparative molecular field analysis on opioid receptor antagonists: pooling data from different studies. Journal of Medicinal Chemistry. 48: 1620-9. PMID 15743203 DOI: 10.1021/Jm049117E |
0.386 |
|
| 2005 |
Keenan SM, Geyer JA, Welsh WJ, Prigge ST, Waters NC. Rational inhibitor design and iterative screening in the identification of selective plasmodial cyclin dependent kinase inhibitors. Combinatorial Chemistry & High Throughput Screening. 8: 27-38. PMID 15720195 DOI: 10.2174/1386207053328183 |
0.341 |
|
| 2005 |
Ferguson ML, Miller S, Labib ME, Rando R, Kholodovych V, Welsh W, Wigdahl B, Krebs FC. Retrovirology. 2: P30. DOI: 10.1186/1742-4690-2-S1-P30 |
0.407 |
|
| 2005 |
Smith JR, Kholodovych V, Knight D, Kohn J, Welsh WJ. Predicting fibrinogen adsorption to polymeric surfaces in silico: A combined method approach Polymer. 46: 4296-4306. DOI: 10.1016/J.Polymer.2005.03.012 |
0.355 |
|
| 2005 |
Smith JR, Kholodovych V, Knight D, Welsh WJ, Kohn J. QSAR models for the analysis of bioresponse data from combinatorial libraries of biomaterials Qsar and Combinatorial Science. 24: 99-113. DOI: 10.1002/Qsar.200420062 |
0.372 |
|
| 2004 |
Smith JR, Knight D, Kohn J, Rasheed K, Weber N, Kholodovych V, Welsh WJ. Using surrogate modeling in the prediction of fibrinogen adsorption onto polymer surfaces. Journal of Chemical Information and Computer Sciences. 44: 1088-97. PMID 15154777 DOI: 10.1021/Ci0499774 |
0.36 |
|
| 2004 |
Tabb MM, Kholodovych V, Grün F, Zhou C, Welsh WJ, Blumberg B. Highly chlorinated PCBs inhibit the human xenobiotic response mediated by the steroid and xenobiotic receptor (SXR). Environmental Health Perspectives. 112: 163-9. PMID 14754570 DOI: 10.1289/Ehp.6560 |
0.32 |
|
| 2004 |
Yoon S, Welsh WJ. Identification of a minimal subset of receptor conformations for improved multiple conformation docking and two-step scoring. Journal of Chemical Information and Computer Sciences. 44: 88-96. PMID 14741014 DOI: 10.1021/Ci0341619 |
0.394 |
|
| 2004 |
Keenan SM, Welsh WJ. Characteristics of the Plasmodium falciparum PK5 ATP-binding site: implications for the design of novel antimalarial agents. Journal of Molecular Graphics & Modelling. 22: 241-7. PMID 14629982 DOI: 10.1016/J.Jmgm.2003.09.002 |
0.334 |
|
| 2004 |
Kholodovych V, Smith JR, Knight D, Abramson S, Kohn J, Welsh WJ. Accurate predictions of cellular response using QSPR: A feasibility test of rational design of polymeric biomaterials Polymer. 45: 7367-7379. DOI: 10.1016/J.Polymer.2004.09.002 |
0.359 |
|
| 2004 |
Donohue JP, Welsh WJ. Speciation of Listeria via pyrolysis/gas chromatography Journal of Analytical and Applied Pyrolysis. 72: 221-228. DOI: 10.1016/J.Jaap.2004.06.004 |
0.447 |
|
| 2003 |
Ai N, DeLisle RK, Yu SJ, Welsh WJ. Computational models for predicting the binding affinities of ligands for the wild-type androgen receptor and a mutated variant associated with human prostate cancer. Chemical Research in Toxicology. 16: 1652-60. PMID 14680380 DOI: 10.1021/Tx034168K |
0.406 |
|
| 2003 |
Zauhar RJ, Moyna G, Tian L, Li Z, Welsh WJ. Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design. Journal of Medicinal Chemistry. 46: 5674-90. PMID 14667221 DOI: 10.1021/Jm030242K |
0.381 |
|
| 2003 |
Tong W, Welsh WJ, Shi L, Fang H, Perkins R. Structure-activity relationship approaches and applications. Environmental Toxicology and Chemistry / Setac. 22: 1680-95. PMID 12924570 DOI: 10.1897/01-198 |
0.354 |
|
| 2003 |
Perkins R, Fang H, Tong W, Welsh WJ. Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology. Environmental Toxicology and Chemistry / Setac. 22: 1666-79. PMID 12924569 DOI: 10.1897/01-171 |
0.38 |
|
| 2003 |
Shim JY, Welsh WJ, Howlett AC. Homology model of the CB1 cannabinoid receptor: sites critical for nonclassical cannabinoid agonist interaction. Biopolymers. 71: 169-89. PMID 12767117 DOI: 10.1002/Bip.10424 |
0.353 |
|
| 2003 |
Ball WJ, Farr CD, Paula S, Keenan SM, Delisle RK, Welsh WJ. Three-dimensional structure-activity relationship modeling of digoxin inhibition and docking to Na+,K+-ATPase. Annals of the New York Academy of Sciences. 986: 296-7. PMID 12763827 DOI: 10.1111/J.1749-6632.2003.Tb07191.X |
0.327 |
|
| 2003 |
Tamura H, Yoshikawa H, Gaido KW, Ross SM, DeLisle RK, Welsh WJ, Richard AM. Interaction of organophosphate pesticides and related compounds with the androgen receptor. Environmental Health Perspectives. 111: 545-52. PMID 12676613 DOI: 10.1289/Ehp.5671 |
0.359 |
|
| 2003 |
Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpies of fusion and their application to estimates of enthalpies of sublimation and aqueous solubilities. Journal of Chemical Information and Computer Sciences. 43: 55-62. PMID 12546538 DOI: 10.1021/Ci0200164 |
0.636 |
|
| 2003 |
Fang H, Tong W, Welsh WJ, Sheehan DM. QSAR models in receptor-mediated effects: The nuclear receptor superfamily Journal of Molecular Structure: Theochem. 622: 113-125. DOI: 10.1016/S0166-1280(02)00623-1 |
0.383 |
|
| 2002 |
Yu SJ, Keenan SM, Tong W, Welsh WJ. Influence of the structural diversity of data sets on the statistical quality of three-dimensional quantitative structure-activity relationship (3D-QSAR) models: predicting the estrogenic activity of xenoestrogens. Chemical Research in Toxicology. 15: 1229-34. PMID 12387618 DOI: 10.1021/Tx0255875 |
0.454 |
|
| 2002 |
Farr CD, Tabet MR, Ball WJ, Fishwild DM, Wang X, Nair AC, Welsh WJ. Three-dimensional quantitative structure-activity relationship analysis of ligand binding to human sequence antidigoxin monoclonal antibodies using comparative molecular field analysis. Journal of Medicinal Chemistry. 45: 3257-70. PMID 12109909 DOI: 10.1021/Jm0102811 |
0.368 |
|
| 2002 |
Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpy of vaporization. Journal of Chemical Information and Computer Sciences. 42: 299-304. PMID 11911699 |
0.589 |
|
| 2002 |
Shim JY, Welsh WJ, Cartier E, Edwards JL, Howlett AC. Molecular interaction of the antagonist N-(piperidin-1-yl)-5-(4-chlorophenyl)-1- (2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide with the CB1 cannabinoid receptor. Journal of Medicinal Chemistry. 45: 1447-59. PMID 11906286 DOI: 10.1021/Jm010267O |
0.409 |
|
| 2002 |
Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure--property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpy of sublimation. Journal of Chemical Information and Computer Sciences. 42: 109-16. PMID 11855974 DOI: 10.1021/Ci010081Y |
0.638 |
|
| 2002 |
Nair AC, Jayatilleke P, Wang X, Miertus S, Welsh WJ. Computational studies on tetrahydropyrimidine-2-one HIV-1 protease inhibitors: improving three-dimensional quantitative structure-activity relationship comparative molecular field analysis models by inclusion of calculated inhibitor- and receptor-based properties. Journal of Medicinal Chemistry. 45: 973-83. PMID 11831910 DOI: 10.1021/Jm010417V |
0.708 |
|
| 2002 |
Farr CD, Burd C, Tabet MR, Wang X, Welsh WJ, Ball WJ. Three-dimensional quantitative structure-activity relationship study of the inhibition of Na(+),K(+)-ATPase by cardiotonic steroids using comparative molecular field analysis. Biochemistry. 41: 1137-48. PMID 11802712 DOI: 10.1021/Bi011511G |
0.397 |
|
| 2002 |
Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure - Property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpy of vaporization Journal of Chemical Information and Computer Sciences. 42: 299-304. DOI: 10.1021/ci010093j |
0.592 |
|
| 2002 |
Puri S, Chickos JS, Welsh WJ. Three-dimensional quantitative structure - Property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): Enthalpy of sublimation Journal of Chemical Information and Computer Sciences. 42: 109-116. DOI: 10.1021/ci010081y |
0.605 |
|
| 2001 |
Amin EA, Welsh WJ. Three-dimensional quantitative structure-activity relationship (3D-QSAR) models for a novel class of piperazine-based stromelysin-1 (MMP-3) inhibitors: Applying a "divide and conquer" strategy Journal of Medicinal Chemistry. 44: 3849-3855. PMID 11689071 DOI: 10.1021/Jm010236T |
0.469 |
|
| 2001 |
Puri S, Chickos JS, Welsh WJ. Determination of vaporization enthalpies of polychlorinated biphenyls by correlation gas chromatography. Analytical Chemistry. 73: 1480-4. PMID 11321297 DOI: 10.1021/Ac001246P |
0.54 |
|
| 2000 |
Jayatilleke PR, Nair AC, Zauhar R, Welsh WJ. Computational studies on HIV-1 protease inhibitors: influence of calculated inhibitor-enzyme binding affinities on the statistical quality of 3D-QSAR CoMFA models. Journal of Medicinal Chemistry. 43: 4446-51. PMID 11087569 DOI: 10.1021/Jm9905357 |
0.714 |
|
| 2000 |
Tetko IV, Aksenova TI, Volkovich VV, Kasheva TN, Filipov DV, Welsh WJ, Livingstone DJ, Villa AEP. Polynomial neural network for linear and non-linear model selection in quantitative-structure activity relationship studies on the internet Sar and Qsar in Environmental Research. 11: 263-280. PMID 10969875 DOI: 10.1080/10629360008033235 |
0.348 |
|
| 1999 |
Collantes ER, Xing L, Miller PC, Welsh WJ, Profeta S. Comparative molecular field analysis as a tool to evaluate mode of action of chemical hybridization agents Journal of Agricultural and Food Chemistry. 47: 5245-5251. PMID 10606603 DOI: 10.1021/Jf9903410 |
0.331 |
|
| 1998 |
Shim JY, Collantes ER, Welsh WJ, Subramaniam B, Howlett AC, Eissenstat MA, Ward SJ. Three-dimensional quantitative structure-activity relationship study of the cannabimimetic (aminoalkyl)indoles using comparative molecular field analysis. Journal of Medicinal Chemistry. 41: 4521-32. PMID 9804691 DOI: 10.1021/Jm980305C |
0.449 |
|
| 1998 |
Tong W, Collantes ER, Welsh WJ, Berglund BA, Howlett AC. Derivation of a pharmacophore model for anandamide using constrained conformational searching and comparative molecular field analysis. Journal of Medicinal Chemistry. 41: 4207-15. PMID 9784095 DOI: 10.1021/Jm970239Z |
0.446 |
|
| 1998 |
Tong W, Lowis DR, Perkins R, Chen Y, Welsh WJ, Goddette DW, Heritage TW, Sheehan DM. Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor. Journal of Chemical Information and Computer Sciences. 38: 669-77. PMID 9722424 |
0.349 |
|
| 1997 |
Tong W, Perkins R, Strelitz R, Collantes ER, Keenan S, Welsh WJ, Branham WS, Sheehan DM. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: predictions across species. Environmental Health Perspectives. 105: 1116-24. PMID 9353176 |
0.363 |
|
| 1996 |
Collantes ER, Tong W, Welsh WJ, Zielinski WL. Use of moment of inertia in comparative molecular field analysis to model chromatographic retention of nonpolar solutes Analytical Chemistry. 68: 2038-2043. PMID 9027220 DOI: 10.1021/Ac951116U |
0.435 |
|
| 1996 |
Tong W, Collantes ER, Chen Y, Welsh WJ. A comparative molecular field analysis study of N-benzylpiperidines as acetylcholinesterase inhibitors. Journal of Medicinal Chemistry. 39: 380-7. PMID 8558505 DOI: 10.1021/Jm950704X |
0.368 |
|
| 1996 |
Welsh WJ, Abbassi Q, Galiatsatos V, Taylor GK. Conformational Characteristics and Unperturbed Chain Dimensions of the Oxygen-Containing Polymers [−OCH2CR2CH2−]n with R = H, CH3, and CH2CH3 Macromolecules. 29: 993-999. DOI: 10.1021/Ma950420M |
0.307 |
|
| 1990 |
Welsh WJ, Johnson WD. Molecular orbital studies on model compounds of simple silane and germane polymers Macromolecules. 23: 1881-1883. DOI: 10.1021/Ma00208A057 |
0.309 |
|
| 1982 |
Welsh WJ, Fitts DD. Physical adsorption of a heteronuclear diatomic molecule onto a solid surface: a theoretical approach Chemical Physics. 68: 441-451. DOI: 10.1016/0301-0104(82)87053-5 |
0.543 |
|
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