{"id":"https://openalex.org/W6925976698","doi":"https://doi.org/10.21227/3zzp-hj56","title":"predicting drug likeness and molecular activity","display_name":"predicting drug likeness and molecular activity","publication_year":2023,"publication_date":"2023-10-13","ids":{"openalex":"https://openalex.org/W6925976698","doi":"https://doi.org/10.21227/3zzp-hj56"},"language":"en","primary_location":{"id":"doi:10.21227/3zzp-hj56","is_oa":true,"landing_page_url":"https://doi.org/10.21227/3zzp-hj56","pdf_url":null,"source":{"id":"https://openalex.org/S7407051695","display_name":"IEEE DataPort","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.21227/3zzp-hj56","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Mahmoud, Amgad","orcid":null},"institutions":[{"id":"https://openalex.org/I154023281","display_name":"British University in Egypt","ror":"https://ror.org/0066fxv63","country_code":"EG","type":"education","lineage":["https://openalex.org/I154023281"]}],"countries":["EG"],"is_corresponding":true,"raw_author_name":"Mahmoud, Amgad","raw_affiliation_strings":["The British University in Egypt"],"affiliations":[{"raw_affiliation_string":"The British University in Egypt","institution_ids":["https://openalex.org/I154023281"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Andres , Frederic","orcid":null},"institutions":[{"id":"https://openalex.org/I184597095","display_name":"National Institute of Informatics","ror":"https://ror.org/04ksd4g47","country_code":"JP","type":"facility","lineage":["https://openalex.org/I1319490839","https://openalex.org/I184597095","https://openalex.org/I4210158934"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Andres , Frederic","raw_affiliation_strings":["National Institute of Informatics"],"affiliations":[{"raw_affiliation_string":"National Institute of Informatics","institution_ids":["https://openalex.org/I184597095"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Pester, Andreas","orcid":null},"institutions":[{"id":"https://openalex.org/I154023281","display_name":"British University in Egypt","ror":"https://ror.org/0066fxv63","country_code":"EG","type":"education","lineage":["https://openalex.org/I154023281"]}],"countries":["EG"],"is_corresponding":false,"raw_author_name":"Pester, Andreas","raw_affiliation_strings":["The British University in Egypt"],"affiliations":[{"raw_affiliation_string":"The British University in Egypt","institution_ids":["https://openalex.org/I154023281"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Tanabe, Shihori","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tanabe, Shihori","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":null,"display_name":"Ali, Hesham","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ali, Hesham","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I154023281"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":true,"primary_topic":{"id":"https://openalex.org/T12859","display_name":"Cell Image Analysis Techniques","score":0.028599999845027924,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.028599999845027924,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/T14189","display_name":"Intravenous Infusion Technology and Safety","score":0.019500000402331352,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13370","display_name":"Diverse Scientific and Economic Studies","score":0.010700000450015068,"subfield":{"id":"https://openalex.org/subfields/2002","display_name":"Economics and Econometrics"},"field":{"id":"https://openalex.org/fields/20","display_name":"Economics, Econometrics and Finance"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.3467999994754791},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.33250001072883606},{"id":"https://openalex.org/keywords/deep-neural-networks","display_name":"Deep neural networks","score":0.32010000944137573},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.2676999866962433},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.25130000710487366}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5062999725341797},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4311000108718872},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3467999994754791},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.33250001072883606},{"id":"https://openalex.org/C2984842247","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep neural networks","level":3,"score":0.32010000944137573},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.27300000190734863},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.2676999866962433},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.25130000710487366},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.24629999697208405},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.2451000064611435}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.21227/3zzp-hj56","is_oa":true,"landing_page_url":"https://doi.org/10.21227/3zzp-hj56","pdf_url":null,"source":{"id":"https://openalex.org/S7407051695","display_name":"IEEE DataPort","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"}],"best_oa_location":{"id":"doi:10.21227/3zzp-hj56","is_oa":true,"landing_page_url":"https://doi.org/10.21227/3zzp-hj56","pdf_url":null,"source":{"id":"https://openalex.org/S7407051695","display_name":"IEEE DataPort","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"During":[0],"our":[1],"research":[2],"in":[3],"generating":[4],"or":[5],"optimizing":[6],"molecules":[7,38,58],"to":[8,32,41],"be":[9],"drug":[10,49],"candidates":[11],"by":[12],"extending":[13],"deep":[14],"reinforcement":[15],"learning":[16],"and":[17,27,47],"graph":[18],"neural":[19],"networks":[20],"algorithms,":[21],"we":[22,28],"used":[23],"GEOM":[24,40,73],"data":[25],"[1],":[26],"had":[29],"an":[30],"idea":[31],"make":[33],"a":[34],"dataset":[35],"obtained":[36],"from":[37,39],"predit":[42],"the":[43,48,57],"activity":[44],"towards":[45],"COVID":[46],"linkeness.":[50],"We":[51,62],"calculated":[52],"over":[53],"200":[54],"descriptors":[55],"for":[56],"using":[59,66],"RDKit":[60],"[2].":[61],"hope":[63],"you":[64],"enjoy":[65],"it.&nbsp;References:[1]&nbsp;Axelrod,":[67],"S.,":[68],"&amp;":[69],"Gomez-Bombarelli,":[70],"R.":[71],"(2021).":[72],"(Version":[74],"V4)":[75],"[Computer":[76],"software].":[77],"Harvard":[78],"Dataverse.":[79],"https://doi.org/10.7910/DVN/JNGTDF[2]&nbsp;Greg":[80],"Landrum,":[81],"Paolo":[82],"Tosco,":[83],"Brian":[84,94],"Kelley,":[85],"sriniker,":[86],"gedeck,":[87],"NadineSchneider,":[88],"Riccardo":[89],"Vianello,":[90],"Ric,":[91],"Andrew":[92],"Dalke,":[93],"Cole,":[95],"AlexanderSavelyev,":[96],"Matt":[97],"Swain,":[98],"Samo":[99],"Turk,":[100],"Dan":[101],"N,":[102],"Alain":[103],"Vaucher,":[104],"Eisuke":[105],"Kawashima,":[106],"Maciej":[107],"W\u00f3jcikowski,":[108],"Daniel":[109],"Probst,":[110],"guillaume":[111],"godin,":[112],"\u2026":[113],"DoliathGavid.":[114],"(2020).":[115],"rdkit/rdkit:":[116],"2020_03_1":[117],"(Q1":[118],"2020)":[119],"Release":[120],"(Release_2020_03_1).":[121],"Zenodo.":[122],"https://doi.org/10.5281/zenodo.3732262":[123]},"counts_by_year":[],"updated_date":"2025-11-06T06:51:31.235846","created_date":"2025-10-10T00:00:00"}
