{"id":"https://openalex.org/W1982727795","doi":"https://doi.org/10.1007/bf00134176","title":"The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids","display_name":"The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids","publication_year":1996,"publication_date":"1996-12-01","ids":{"openalex":"https://openalex.org/W1982727795","doi":"https://doi.org/10.1007/bf00134176","mag":"1982727795"},"language":"en","primary_location":{"id":"doi:10.1007/bf00134176","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00134176","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5069471062","display_name":"Soheila Anzali","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Soheila Anzali","raw_affiliation_strings":["Department of Medicinal Chemistry/Drug Design, Merck KGaA, D-64271, Darmstadt, Germany","Department of Medicinal Chemistry/Drug Design, Merck KGaA, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry/Drug Design, Merck KGaA, D-64271, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]},{"raw_affiliation_string":"Department of Medicinal Chemistry/Drug Design, Merck KGaA, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029151084","display_name":"Gerhard Barnickel","orcid":null},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerhard Barnickel","raw_affiliation_strings":["Department of Medicinal Chemistry/Drug Design, Merck KGaA, D-64271, Darmstadt, Germany","Department of Medicinal Chemistry/Drug Design, Merck KGaA, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry/Drug Design, Merck KGaA, D-64271, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]},{"raw_affiliation_string":"Department of Medicinal Chemistry/Drug Design, Merck KGaA, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091637364","display_name":"Michael Krug","orcid":"https://orcid.org/0000-0003-1308-3899"},"institutions":[{"id":"https://openalex.org/I164928964","display_name":"Merck (Germany)","ror":"https://ror.org/04b2dty93","country_code":"DE","type":"company","lineage":["https://openalex.org/I164928964"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Michael Krug","raw_affiliation_strings":["Department of Medicinal Chemistry/Drug Design, Merck KGaA, D-64271, Darmstadt, Germany","Department of Medicinal Chemistry/Drug Design, Merck KGaA, Darmstadt, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry/Drug Design, Merck KGaA, D-64271, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]},{"raw_affiliation_string":"Department of Medicinal Chemistry/Drug Design, Merck KGaA, Darmstadt, Germany","institution_ids":["https://openalex.org/I164928964"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010925151","display_name":"Jens Sadowski","orcid":"https://orcid.org/0000-0003-3507-1047"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jens Sadowski","raw_affiliation_strings":["Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052, Erlangen, Germany","Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032080320","display_name":"Markus Wagener","orcid":"https://orcid.org/0000-0002-6708-5251"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Markus Wagener","raw_affiliation_strings":["Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052, Erlangen, Germany","Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038599370","display_name":"Johann Gasteiger","orcid":"https://orcid.org/0000-0003-2036-7144"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johann Gasteiger","raw_affiliation_strings":["Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052, Erlangen, Germany","Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Computer-Chemistry-Center, Institute of Organic Chemistry, University of Erlangen-N\u00fcrnberg, Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075902170","display_name":"Jaros\u0142aw Pola\u0144ski","orcid":"https://orcid.org/0000-0001-7361-2671"},"institutions":[{"id":"https://openalex.org/I864159182","display_name":"University of Silesia in Katowice","ror":"https://ror.org/0104rcc94","country_code":"PL","type":"education","lineage":["https://openalex.org/I864159182"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Jaroslaw Polanski","raw_affiliation_strings":["Institute of Chemistry, University of Silesia, Ul. Szkolna 9, PL-40006, Katowice, Poland","Institute of Chemistry, University of Silesia, Katowice, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, University of Silesia, Ul. Szkolna 9, PL-40006, Katowice, Poland","institution_ids":["https://openalex.org/I864159182"]},{"raw_affiliation_string":"Institute of Chemistry, University of Silesia, Katowice, Poland","institution_ids":["https://openalex.org/I864159182"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5069471062"],"corresponding_institution_ids":["https://openalex.org/I164928964"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":8.2678,"has_fulltext":false,"cited_by_count":91,"citation_normalized_percentile":{"value":0.9793935,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"10","issue":"6","first_page":"521","last_page":"534"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9539999961853027,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9114000201225281,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5608843564987183},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5227118730545044},{"id":"https://openalex.org/keywords/transcortin","display_name":"Transcortin","score":0.4905509352684021},{"id":"https://openalex.org/keywords/self-organizing-map","display_name":"Self-organizing map","score":0.4732528328895569},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4493286907672882},{"id":"https://openalex.org/keywords/surface","display_name":"Surface (topology)","score":0.4232729375362396},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4146886467933655},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4137614369392395},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4108266830444336},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3755655586719513},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3183523118495941},{"id":"https://openalex.org/keywords/globulin","display_name":"Globulin","score":0.2748228907585144},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.24530988931655884},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.21760466694831848},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.19468188285827637},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.16266027092933655},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.13551971316337585},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1195840835571289},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07386934757232666},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.06061562895774841}],"concepts":[{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5608843564987183},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5227118730545044},{"id":"https://openalex.org/C90134679","wikidata":"https://www.wikidata.org/wiki/Q416227","display_name":"Transcortin","level":3,"score":0.4905509352684021},{"id":"https://openalex.org/C111168008","wikidata":"https://www.wikidata.org/wiki/Q1136838","display_name":"Self-organizing map","level":3,"score":0.4732528328895569},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4493286907672882},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.4232729375362396},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4146886467933655},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4137614369392395},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4108266830444336},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3755655586719513},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3183523118495941},{"id":"https://openalex.org/C81358767","wikidata":"https://www.wikidata.org/wiki/Q321710","display_name":"Globulin","level":2,"score":0.2748228907585144},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.24530988931655884},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21760466694831848},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.19468188285827637},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.16266027092933655},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.13551971316337585},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1195840835571289},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07386934757232666},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.06061562895774841},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/bf00134176","is_oa":false,"landing_page_url":"https://doi.org/10.1007/bf00134176","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W65738273","https://openalex.org/W1973038589","https://openalex.org/W1976469309","https://openalex.org/W1986104808","https://openalex.org/W1990517717","https://openalex.org/W1991848143","https://openalex.org/W1999118725","https://openalex.org/W2003628994","https://openalex.org/W2008517160","https://openalex.org/W2033293438","https://openalex.org/W2043026140","https://openalex.org/W2048522468","https://openalex.org/W2052696550","https://openalex.org/W2060325867","https://openalex.org/W2063060349","https://openalex.org/W2079333727","https://openalex.org/W2081494503","https://openalex.org/W2106037338","https://openalex.org/W2121580007","https://openalex.org/W2122612444","https://openalex.org/W2127644822","https://openalex.org/W2152120395","https://openalex.org/W2163118201","https://openalex.org/W2169167520","https://openalex.org/W3022351671"],"related_works":["https://openalex.org/W1967508149","https://openalex.org/W4229927034","https://openalex.org/W2082982937","https://openalex.org/W2074092463","https://openalex.org/W1971138788","https://openalex.org/W2005591679","https://openalex.org/W2005875374","https://openalex.org/W2030892568","https://openalex.org/W2009113145","https://openalex.org/W2000110049"],"abstract_inverted_index":null,"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-05-04T08:30:34.212998","created_date":"2016-06-24T00:00:00"}