{"id":"https://openalex.org/W2144031284","doi":"https://doi.org/10.1021/ci700300w","title":"Linear and Nonlinear 3D-QSAR Approaches in Tandem with Ligand-Based Homology Modeling as a Computational Strategy To Depict the Pyrazolo-Triazolo-Pyrimidine Antagonists Binding Site of the Human Adenosine A<sub>2A</sub> Receptor","display_name":"Linear and Nonlinear 3D-QSAR Approaches in Tandem with Ligand-Based Homology Modeling as a Computational Strategy To Depict the Pyrazolo-Triazolo-Pyrimidine Antagonists Binding Site of the Human Adenosine A<sub>2A</sub> Receptor","publication_year":2008,"publication_date":"2008-01-24","ids":{"openalex":"https://openalex.org/W2144031284","doi":"https://doi.org/10.1021/ci700300w","mag":"2144031284","pmid":"https://pubmed.ncbi.nlm.nih.gov/18215030"},"language":"en","primary_location":{"id":"doi:10.1021/ci700300w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700300w","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033136985","display_name":"Lisa Michielan","orcid":null},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Lisa Michielan","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073120271","display_name":"Magdalena Bacilieri","orcid":null},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Magdalena Bacilieri","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008996792","display_name":"Andrea Schiesaro","orcid":null},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Andrea Schiesaro","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035041989","display_name":"Chiara Bolcato","orcid":null},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Chiara Bolcato","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005359208","display_name":"Giorgia Pastorin","orcid":"https://orcid.org/0000-0002-2568-0626"},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Giorgia Pastorin","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026868070","display_name":"Giampiero Spalluto","orcid":"https://orcid.org/0000-0002-1957-7155"},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Giampiero Spalluto","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007536978","display_name":"Barbara Cacciari","orcid":null},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Barbara Cacciari","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067548428","display_name":"Karl\u2010Norbert Klotz","orcid":"https://orcid.org/0000-0003-3553-3205"},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Karl Norbet Klotz","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055700292","display_name":"Chosei Kaseda","orcid":null},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Chosei Kaseda","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5008583952","display_name":"Stefano Moro","orcid":"https://orcid.org/0000-0002-7514-3802"},"institutions":[{"id":"https://openalex.org/I201324441","display_name":"University of Ferrara","ror":"https://ror.org/041zkgm14","country_code":"IT","type":"education","lineage":["https://openalex.org/I201324441"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Stefano Moro","raw_affiliation_strings":["Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Padova, via Marzolo 5, I-35131 Padova, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 di Trieste, Piazzale Europa 1, I-34127 Trieste, Italy, Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Ferrara, Via Fossato di Mortara 17-19, I-44100 Ferrara, Italy, Institut f\u00fcr Pharmakologie, Universit\u00e4t of W\u00fcrzburg, D-97078 W\u00fcrzburg, Germany, and Yamatake Corporation, 1-12-2 Kawana, Fujisawa-shi Kanagawa 251","institution_ids":["https://openalex.org/I201324441"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5033136985"],"corresponding_institution_ids":["https://openalex.org/I201324441"],"apc_list":null,"apc_paid":null,"fwci":1.8854,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.85456696,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"48","issue":"2","first_page":"350","last_page":"363"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11193","display_name":"Adenosine and Purinergic Signaling","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1314","display_name":"Physiology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8662838935852051},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.7564631700515747},{"id":"https://openalex.org/keywords/adenosine-receptor","display_name":"Adenosine receptor","score":0.6008865833282471},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5541495680809021},{"id":"https://openalex.org/keywords/pyrimidine","display_name":"Pyrimidine","score":0.5462871789932251},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5249210000038147},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.49248990416526794},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.47839248180389404},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.47607865929603577},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.44672900438308716},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.42663300037384033},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.41407376527786255},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.41194140911102295},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3892066478729248},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.24229353666305542},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1920943260192871},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16745799779891968},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.07915076613426208}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8662838935852051},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.7564631700515747},{"id":"https://openalex.org/C67907053","wikidata":"https://www.wikidata.org/wiki/Q356147","display_name":"Adenosine receptor","level":4,"score":0.6008865833282471},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5541495680809021},{"id":"https://openalex.org/C2779321679","wikidata":"https://www.wikidata.org/wiki/Q207722","display_name":"Pyrimidine","level":2,"score":0.5462871789932251},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5249210000038147},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.49248990416526794},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.47839248180389404},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.47607865929603577},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.44672900438308716},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.42663300037384033},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.41407376527786255},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.41194140911102295},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3892066478729248},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.24229353666305542},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1920943260192871},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16745799779891968},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.07915076613426208},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci700300w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700300w","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:18215030","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18215030","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:iris.unife.it:11392/532877","is_oa":false,"landing_page_url":"http://hdl.handle.net/11392/532877","pdf_url":null,"source":{"id":"https://openalex.org/S4306400369","display_name":"Institutional Research Information System University of Ferrara (University of Ferrara)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I201324441","host_organization_name":"University of Ferrara","host_organization_lineage":["https://openalex.org/I201324441"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:www.research.unipd.it:11577/2267845","is_oa":false,"landing_page_url":"http://hdl.handle.net/11577/2267845","pdf_url":null,"source":{"id":"https://openalex.org/S4377196283","display_name":"Research Padua  Archive (University of Padua)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I138689650","host_organization_name":"University of Padua","host_organization_lineage":["https://openalex.org/I138689650"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.7300000190734863,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320331528","display_name":"Ministero dell'Universit\u00e0 e della Ricerca","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W1970197953","https://openalex.org/W1973038589","https://openalex.org/W1984123094","https://openalex.org/W1985598247","https://openalex.org/W2003628994","https://openalex.org/W2003897393","https://openalex.org/W2007479992","https://openalex.org/W2008517160","https://openalex.org/W2008744406","https://openalex.org/W2015359100","https://openalex.org/W2022257190","https://openalex.org/W2031160375","https://openalex.org/W2034658253","https://openalex.org/W2043026140","https://openalex.org/W2043304533","https://openalex.org/W2045906322","https://openalex.org/W2053642263","https://openalex.org/W2061473590","https://openalex.org/W2066699553","https://openalex.org/W2077583250","https://openalex.org/W2087027881","https://openalex.org/W2093136173","https://openalex.org/W2101380203","https://openalex.org/W2109080311","https://openalex.org/W2117863130","https://openalex.org/W2118550317","https://openalex.org/W2121777965","https://openalex.org/W2122624834","https://openalex.org/W2149963584","https://openalex.org/W2160410692","https://openalex.org/W2167347111","https://openalex.org/W2170360452","https://openalex.org/W2177787807","https://openalex.org/W2282411843","https://openalex.org/W2315488887"],"related_works":["https://openalex.org/W2409560350","https://openalex.org/W2416107590","https://openalex.org/W1500542410","https://openalex.org/W2036505853","https://openalex.org/W3910314","https://openalex.org/W2373356664","https://openalex.org/W2010506933","https://openalex.org/W1985322242","https://openalex.org/W2011419350","https://openalex.org/W2080679265"],"abstract_inverted_index":{"The":[0],"integration":[1],"of":[2,12,22,50,79,92,113,123,151,170],"ligand-":[3],"and":[4,36,95,99,159,184],"structure-based":[5],"strategies":[6,161],"might":[7],"sensitively":[8],"increase":[9],"the":[10,20,47,76,80,87,90,108,114,152,167,182,185],"success":[11],"drug":[13],"discovery":[14],"process.":[15],"We":[16],"have":[17,58,147,162],"recently":[18],"described":[19],"application":[21,91],"Molecular":[23],"Electrostatic":[24],"Potential":[25],"autocorrelated":[26],"vectors":[27],"(autoMEPs)":[28],"in":[29],"generating":[30],"both":[31,93],"linear":[32,94],"(Partial":[33],"Least-Square,":[34],"PLS)":[35],"nonlinear":[37,96],"(Response":[38],"Surface":[39],"Analysis,":[40],"RSA)":[41],"3D-QSAR":[42,97,135,158],"models":[43,136],"to":[44,74,106,132,165],"quantitatively":[45],"predict":[46,166],"binding":[48,111,168],"affinity":[49,169],"human":[51,115,126,153,173],"adenosine":[52,116,154],"A3":[53],"receptor":[54,81],"antagonists.":[55],"Moreover,":[56],"we":[57,146],"also":[59],"reported":[60],"a":[61,72,121,141,149,178],"novel":[62],"GPCR":[63],"modeling":[64,144],"approach,":[65,145],"called":[66],"Ligand-Based":[67],"Homology":[68],"Modeling":[69],"(LBHM),":[70],"as":[71],"tool":[73],"simulate":[75],"conformational":[77],"changes":[78],"induced":[82],"by":[83],"ligand":[84],"binding.":[85],"In":[86,119,138],"present":[88],"study,":[89],"methods":[98],"LBHM":[100,160],"computational":[101],"techniques":[102],"has":[103,129],"been":[104,130,163],"used":[105],"depict":[107],"hypothetical":[109],"antagonist":[110],"site":[112],"A2A":[117,127,155,174],"receptor.":[118,156],"particular,":[120],"collection":[122],"127":[124],"known":[125],"antagonists":[128,176],"utilized":[131,164],"derive":[133],"two":[134],"(autoMEPs/PLS&RSA).":[137],"parallel,":[139],"using":[140],"rhodopsin-driven":[142],"homology":[143],"built":[148],"model":[150],"Finally,":[157],"five":[171],"new":[172],"pyrazolo-triazolo-pyrimidine":[175],"finding":[177],"good":[179],"agreement":[180],"between":[181],"theoretical":[183],"experimental":[186],"predictions.":[187]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":3}],"updated_date":"2026-02-24T19:35:01.260952","created_date":"2016-06-24T00:00:00"}
