@article{
 title = {Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation.},
 type = {article},
 year = {2009},
 identifiers = {[object Object]},
 keywords = {ATPase,Antitumor agents,Drug screening (virtual,Endoplasmic reticulum,Endoplasmic reticulum (sarcoplasmic reticulum,Neoplasm,SERCA,Sarcoplasmic-endoplasmic reticulum calcium pumps R,Structure-activity relationship (structure-based v,antitumor,calcium,inhibitor,reticulum,sarcoplasmic,screening,structure,structure-based virtual screening for inhibitors o},
 pages = {1353-1360},
 volume = {17},
 city = {Department of Chemistry, Natural Sciences Center, Northern Kentucky University, Highland Heights, KY, USA.},
 id = {dcba06e3-acf3-3212-90ea-b767ef186e33},
 created = {2016-06-29T14:03:59.000Z},
 file_attached = {false},
 profile_id = {3e7260a9-6e8d-3223-930b-f5ea025e6d3f},
 group_id = {29d6b3c5-c367-360f-ab93-7112ec5bf183},
 last_modified = {2017-03-14T11:59:07.894Z},
 read = {false},
 starred = {false},
 authored = {false},
 confirmed = {true},
 hidden = {false},
 citation_key = {Deye2009a},
 source_type = {JOUR},
 notes = {Copyright (C) 2012 American Chemical Society (ACS). All Rights Reserved.; Section Code: 1-3; CODEN: BMECEP; CAS Registry Numbers: 1079-21-6 ([1,1'-Biphenyl]-2,5-diol); 1623-09-2; 4197-84-6; 5613-46-7; 61726-96-3 Role: DMA (Drug mechanism of action), PAC (Pharmacological activity), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase); 9000-83-3 (ATPase) Role: BSU (Biological study, unclassified), BIOL (Biological study) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase as potential antitumor agents); 799-13-3; 1096-84-0; 1706-73-6; 4732-08-5; 6420-65-1; 6938-97-2; 7330-77-0; 17294-51-8; 24518-48-7; 41567-36-6; 63428-98-8; 71712-04-4; 71712-06-6; 109867-00-7 Role: DMA (Drug mechanism of action), PAC (Pharmacological activity), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase as potential antitumor agents)},
 private_publication = {false},
 abstract = {A public compd. library with 260,000 compds. was screened virtually by computational docking for novel inhibitors of the transmembrane enzyme sarco/endoplasmic reticulum calcium ATPase (SERCA). Docking was performed with the program GOLD in conjunction with a high resoln. X-ray crystal structure of SERCA. Compds. that were predicted to be active were tested in bioassays. Nineteen novel compds. were discovered that were capable of inhibiting the ATP hydrolysis activity of SERCA at concns. below 50 μM. Crucial enzyme/inhibitor interactions were identified by analyzing the docking-predicted binding poses of active compds. Like other SERCA inhibitors, the newly discovered compds. are of considerable medicinal interest because of their potential for cancer chemotherapy. [on SciFinder(R)]},
 bibtype = {article},
 author = {Deye, Joel and Elam, Christopher and Lape, Michael and Ratliff, Robert and Evans, Kayla and Paula, Stefan},
 journal = {Section Title: Pharmacology},
 number = {3}
}

{"_id":"5BeYkiAmX9mJoy2NH","bibbaseid":"deye-elam-lape-ratliff-evans-paula-structurebasedvirtualscreeningfornovelinhibitorsofthesarcoendoplasmicreticulumcalciumatpaseandtheirexperimentalevaluation-2009","downloads":0,"creationDate":"2016-06-29T13:59:01.008Z","title":"Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation.","author_short":["Deye, J.","Elam, C.","Lape, M.","Ratliff, R.","Evans, K.","Paula, S."],"year":2009,"bibtype":"article","biburl":null,"bibdata":{"title":"Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation.","type":"article","year":"2009","identifiers":"[object Object]","keywords":"ATPase,Antitumor agents,Drug screening (virtual,Endoplasmic reticulum,Endoplasmic reticulum (sarcoplasmic reticulum,Neoplasm,SERCA,Sarcoplasmic-endoplasmic reticulum calcium pumps R,Structure-activity relationship (structure-based v,antitumor,calcium,inhibitor,reticulum,sarcoplasmic,screening,structure,structure-based virtual screening for inhibitors o","pages":"1353-1360","volume":"17","city":"Department of Chemistry, Natural Sciences Center, Northern Kentucky University, Highland Heights, KY, USA.","id":"dcba06e3-acf3-3212-90ea-b767ef186e33","created":"2016-06-29T14:03:59.000Z","file_attached":false,"profile_id":"3e7260a9-6e8d-3223-930b-f5ea025e6d3f","group_id":"29d6b3c5-c367-360f-ab93-7112ec5bf183","last_modified":"2017-03-14T11:59:07.894Z","read":false,"starred":false,"authored":false,"confirmed":"true","hidden":false,"citation_key":"Deye2009a","source_type":"JOUR","notes":"Copyright (C) 2012 American Chemical Society (ACS). All Rights Reserved.; Section Code: 1-3; CODEN: BMECEP; CAS Registry Numbers: 1079-21-6 ([1,1'-Biphenyl]-2,5-diol); 1623-09-2; 4197-84-6; 5613-46-7; 61726-96-3 Role: DMA (Drug mechanism of action), PAC (Pharmacological activity), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase); 9000-83-3 (ATPase) Role: BSU (Biological study, unclassified), BIOL (Biological study) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase as potential antitumor agents); 799-13-3; 1096-84-0; 1706-73-6; 4732-08-5; 6420-65-1; 6938-97-2; 7330-77-0; 17294-51-8; 24518-48-7; 41567-36-6; 63428-98-8; 71712-04-4; 71712-06-6; 109867-00-7 Role: DMA (Drug mechanism of action), PAC (Pharmacological activity), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase as potential antitumor agents)","private_publication":false,"abstract":"A public compd. library with 260,000 compds. was screened virtually by computational docking for novel inhibitors of the transmembrane enzyme sarco/endoplasmic reticulum calcium ATPase (SERCA). Docking was performed with the program GOLD in conjunction with a high resoln. X-ray crystal structure of SERCA. Compds. that were predicted to be active were tested in bioassays. Nineteen novel compds. were discovered that were capable of inhibiting the ATP hydrolysis activity of SERCA at concns. below 50 μM. Crucial enzyme/inhibitor interactions were identified by analyzing the docking-predicted binding poses of active compds. Like other SERCA inhibitors, the newly discovered compds. are of considerable medicinal interest because of their potential for cancer chemotherapy. [on SciFinder(R)]","bibtype":"article","author":"Deye, Joel and Elam, Christopher and Lape, Michael and Ratliff, Robert and Evans, Kayla and Paula, Stefan","journal":"Section Title: Pharmacology","number":"3","bibtex":"@article{\n title = {Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation.},\n type = {article},\n year = {2009},\n identifiers = {[object Object]},\n keywords = {ATPase,Antitumor agents,Drug screening (virtual,Endoplasmic reticulum,Endoplasmic reticulum (sarcoplasmic reticulum,Neoplasm,SERCA,Sarcoplasmic-endoplasmic reticulum calcium pumps R,Structure-activity relationship (structure-based v,antitumor,calcium,inhibitor,reticulum,sarcoplasmic,screening,structure,structure-based virtual screening for inhibitors o},\n pages = {1353-1360},\n volume = {17},\n city = {Department of Chemistry, Natural Sciences Center, Northern Kentucky University, Highland Heights, KY, USA.},\n id = {dcba06e3-acf3-3212-90ea-b767ef186e33},\n created = {2016-06-29T14:03:59.000Z},\n file_attached = {false},\n profile_id = {3e7260a9-6e8d-3223-930b-f5ea025e6d3f},\n group_id = {29d6b3c5-c367-360f-ab93-7112ec5bf183},\n last_modified = {2017-03-14T11:59:07.894Z},\n read = {false},\n starred = {false},\n authored = {false},\n confirmed = {true},\n hidden = {false},\n citation_key = {Deye2009a},\n source_type = {JOUR},\n notes = {Copyright (C) 2012 American Chemical Society (ACS). All Rights Reserved.; Section Code: 1-3; CODEN: BMECEP; CAS Registry Numbers: 1079-21-6 ([1,1'-Biphenyl]-2,5-diol); 1623-09-2; 4197-84-6; 5613-46-7; 61726-96-3 Role: DMA (Drug mechanism of action), PAC (Pharmacological activity), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase); 9000-83-3 (ATPase) Role: BSU (Biological study, unclassified), BIOL (Biological study) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase as potential antitumor agents); 799-13-3; 1096-84-0; 1706-73-6; 4732-08-5; 6420-65-1; 6938-97-2; 7330-77-0; 17294-51-8; 24518-48-7; 41567-36-6; 63428-98-8; 71712-04-4; 71712-06-6; 109867-00-7 Role: DMA (Drug mechanism of action), PAC (Pharmacological activity), THU (Therapeutic use), BIOL (Biological study), USES (Uses) (structure-based virtual screening for inhibitors of sarco/endoplasmic reticulum calcium ATPase as potential antitumor agents)},\n private_publication = {false},\n abstract = {A public compd. library with 260,000 compds. was screened virtually by computational docking for novel inhibitors of the transmembrane enzyme sarco/endoplasmic reticulum calcium ATPase (SERCA). Docking was performed with the program GOLD in conjunction with a high resoln. X-ray crystal structure of SERCA. Compds. that were predicted to be active were tested in bioassays. Nineteen novel compds. were discovered that were capable of inhibiting the ATP hydrolysis activity of SERCA at concns. below 50 μM. Crucial enzyme/inhibitor interactions were identified by analyzing the docking-predicted binding poses of active compds. Like other SERCA inhibitors, the newly discovered compds. are of considerable medicinal interest because of their potential for cancer chemotherapy. [on SciFinder(R)]},\n bibtype = {article},\n author = {Deye, Joel and Elam, Christopher and Lape, Michael and Ratliff, Robert and Evans, Kayla and Paula, Stefan},\n journal = {Section Title: Pharmacology},\n number = {3}\n}","author_short":["Deye, J.","Elam, C.","Lape, M.","Ratliff, R.","Evans, K.","Paula, S."],"bibbaseid":"deye-elam-lape-ratliff-evans-paula-structurebasedvirtualscreeningfornovelinhibitorsofthesarcoendoplasmicreticulumcalciumatpaseandtheirexperimentalevaluation-2009","role":"author","urls":{},"keyword":["ATPase","Antitumor agents","Drug screening (virtual","Endoplasmic reticulum","Endoplasmic reticulum (sarcoplasmic reticulum","Neoplasm","SERCA","Sarcoplasmic-endoplasmic reticulum calcium pumps R","Structure-activity relationship (structure-based v","antitumor","calcium","inhibitor","reticulum","sarcoplasmic","screening","structure","structure-based virtual screening for inhibitors o"],"downloads":0},"search_terms":["structure","based","virtual","screening","novel","inhibitors","sarco","endoplasmic","reticulum","calcium","atpase","experimental","evaluation","deye","elam","lape","ratliff","evans","paula"],"keywords":["atpase","antitumor agents","drug screening (virtual","endoplasmic reticulum","endoplasmic reticulum (sarcoplasmic reticulum","neoplasm","serca","sarcoplasmic-endoplasmic reticulum calcium pumps r","structure-activity relationship (structure-based v","antitumor","calcium","inhibitor","reticulum","sarcoplasmic","screening","structure","structure-based virtual screening for inhibitors o"],"authorIDs":[]}