{"id":"https://openalex.org/W7134066348","doi":"https://doi.org/10.1007/s10822-026-00778-6","title":"Machine Learning\u2013Integrated Pharmacophore, DFT Analysis, and molecular dynamics of Diosmetin as a potent ache inhibitor with neuroprotective activity in a Scopolamine-Induced alzheimer\u2019s zebrafish model","display_name":"Machine Learning\u2013Integrated Pharmacophore, DFT Analysis, and molecular dynamics of Diosmetin as a potent ache inhibitor with neuroprotective activity in a Scopolamine-Induced alzheimer\u2019s zebrafish model","publication_year":2026,"publication_date":"2026-03-06","ids":{"openalex":"https://openalex.org/W7134066348","doi":"https://doi.org/10.1007/s10822-026-00778-6","pmid":"https://pubmed.ncbi.nlm.nih.gov/41787135"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00778-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00778-6","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","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/A5128246080","display_name":"D Rekha","orcid":null},"institutions":[{"id":"https://openalex.org/I52035452","display_name":"Jawaharlal Nehru Technological University Anantapur","ror":"https://ror.org/02rw39616","country_code":"IN","type":"education","lineage":["https://openalex.org/I52035452"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"D Rekha","raw_affiliation_strings":["Department of Pharmacology, Raghavendra Institute of Pharmaceutical Education and Research, JNTUA, Anantapuramu, 515721, Andhra Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Raghavendra Institute of Pharmaceutical Education and Research, JNTUA, Anantapuramu, 515721, Andhra Pradesh, India","institution_ids":["https://openalex.org/I52035452"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128277633","display_name":"P. V. Kamala Kumari","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"P. V. Kamala Kumari","raw_affiliation_strings":["Department of Pharmaceutics, Vignan Institute of Pharmaceutical Technology, Duvvada, Visakhapatnam, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutics, Vignan Institute of Pharmaceutical Technology, Duvvada, Visakhapatnam, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128236022","display_name":"Udaya Kumar Thummala","orcid":null},"institutions":[{"id":"https://openalex.org/I142809039","display_name":"Jawaharlal Nehru Technological University, Kakinada","ror":"https://ror.org/05s9t8c95","country_code":"IN","type":"education","lineage":["https://openalex.org/I142809039"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Udaya Kumar Thummala","raw_affiliation_strings":["School of pharmacy, Aditya university, Surampalem, 533437, Kakinada Andhra Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of pharmacy, Aditya university, Surampalem, 533437, Kakinada Andhra Pradesh, India","institution_ids":["https://openalex.org/I142809039"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128265952","display_name":"Y. Dastagiri Reddy","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151968","display_name":"Hindu College of Pharmacy","ror":"https://ror.org/04sadrh19","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210151968"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Y. Dastagiri Reddy","raw_affiliation_strings":["Department of Pharmaceutics, Santhiram College of Pharmacy, Andhra Pradesh, Nandyal, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutics, Santhiram College of Pharmacy, Andhra Pradesh, Nandyal, India","institution_ids":["https://openalex.org/I4210151968"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110604834","display_name":"DSNBK Prasanth","orcid":null},"institutions":[{"id":"https://openalex.org/I4210086241","display_name":"National Institute of Plant Health Management","ror":"https://ror.org/000t17x96","country_code":"IN","type":"government","lineage":["https://openalex.org/I4210086241","https://openalex.org/I4210105197"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"DSNBK Prasanth","raw_affiliation_strings":["School of Pharmacy & Technology Management, SVKM's Narsee Monjee Institute of Management Studies, Polepally SEZ, TSIIC, Jadcherla, Mahbubnagar, Hyderabad, 509301, Telangana, India. dsnbkprasanth@gmail.com"],"raw_orcid":"https://orcid.org/0000-0001-5028-1283","affiliations":[{"raw_affiliation_string":"School of Pharmacy & Technology Management, SVKM's Narsee Monjee Institute of Management Studies, Polepally SEZ, TSIIC, Jadcherla, Mahbubnagar, Hyderabad, 509301, Telangana, India. dsnbkprasanth@gmail.com","institution_ids":["https://openalex.org/I4210086241"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5128236558","display_name":"P Praveen Kumar","orcid":null},"institutions":[{"id":"https://openalex.org/I52035452","display_name":"Jawaharlal Nehru Technological University Anantapur","ror":"https://ror.org/02rw39616","country_code":"IN","type":"education","lineage":["https://openalex.org/I52035452"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"P Praveen Kumar","raw_affiliation_strings":["Department of Pharmacology, Raghavendra Institute of Pharmaceutical Education and Research, JNTUA, Anantapuramu, 515721, Andhra Pradesh, India. praveenpharmaco@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Raghavendra Institute of Pharmaceutical Education and Research, JNTUA, Anantapuramu, 515721, Andhra Pradesh, India. praveenpharmaco@gmail.com","institution_ids":["https://openalex.org/I52035452"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5128236558"],"corresponding_institution_ids":["https://openalex.org/I52035452"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.31758142,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.8888000249862671,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.8888000249862671,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11685","display_name":"Zebrafish Biomedical Research Applications","score":0.021700000390410423,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T11818","display_name":"Nicotinic Acetylcholine Receptors Study","score":0.015599999576807022,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/acetylcholinesterase","display_name":"Acetylcholinesterase","score":0.7921000123023987},{"id":"https://openalex.org/keywords/neuroprotection","display_name":"Neuroprotection","score":0.7705000042915344},{"id":"https://openalex.org/keywords/donepezil","display_name":"Donepezil","score":0.6173999905586243},{"id":"https://openalex.org/keywords/ach\u00e9","display_name":"Ach\u00e9","score":0.4648999869823456},{"id":"https://openalex.org/keywords/in-vivo","display_name":"In vivo","score":0.445499986410141},{"id":"https://openalex.org/keywords/zebrafish","display_name":"Zebrafish","score":0.42669999599456787},{"id":"https://openalex.org/keywords/cholinergic","display_name":"Cholinergic","score":0.4147999882698059},{"id":"https://openalex.org/keywords/acetylcholinesterase-inhibitor","display_name":"Acetylcholinesterase inhibitor","score":0.4129999876022339}],"concepts":[{"id":"https://openalex.org/C2778816929","wikidata":"https://www.wikidata.org/wiki/Q22676679","display_name":"Acetylcholinesterase","level":3,"score":0.7921000123023987},{"id":"https://openalex.org/C25498285","wikidata":"https://www.wikidata.org/wiki/Q1981368","display_name":"Neuroprotection","level":2,"score":0.7705000042915344},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6437000036239624},{"id":"https://openalex.org/C2780904820","wikidata":"https://www.wikidata.org/wiki/Q415081","display_name":"Donepezil","level":4,"score":0.6173999905586243},{"id":"https://openalex.org/C2779059548","wikidata":"https://www.wikidata.org/wiki/Q383701","display_name":"Ach\u00e9","level":4,"score":0.4648999869823456},{"id":"https://openalex.org/C207001950","wikidata":"https://www.wikidata.org/wiki/Q141124","display_name":"In vivo","level":2,"score":0.445499986410141},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.42890000343322754},{"id":"https://openalex.org/C2776878037","wikidata":"https://www.wikidata.org/wiki/Q169444","display_name":"Zebrafish","level":3,"score":0.42669999599456787},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.424699991941452},{"id":"https://openalex.org/C22885893","wikidata":"https://www.wikidata.org/wiki/Q4862743","display_name":"Cholinergic","level":2,"score":0.4147999882698059},{"id":"https://openalex.org/C2777544248","wikidata":"https://www.wikidata.org/wiki/Q2592323","display_name":"Acetylcholinesterase inhibitor","level":4,"score":0.4129999876022339},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.40290001034736633},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.3930000066757202},{"id":"https://openalex.org/C2775910092","wikidata":"https://www.wikidata.org/wiki/Q180623","display_name":"Acetylcholine","level":2,"score":0.33570000529289246},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.3305000066757202},{"id":"https://openalex.org/C44752575","wikidata":"https://www.wikidata.org/wiki/Q1417562","display_name":"Morris water navigation task","level":3,"score":0.3264999985694885},{"id":"https://openalex.org/C2984863031","wikidata":"https://www.wikidata.org/wiki/Q83030","display_name":"Cognitive decline","level":4,"score":0.3133000135421753},{"id":"https://openalex.org/C2780358027","wikidata":"https://www.wikidata.org/wiki/Q407752","display_name":"Neurotoxin","level":2,"score":0.28110000491142273},{"id":"https://openalex.org/C2776151105","wikidata":"https://www.wikidata.org/wiki/Q898814","display_name":"Oxidative stress","level":2,"score":0.27489998936653137},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.26429998874664307}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000092165","descriptor_name":"Pharmacophore","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000092165","descriptor_name":"Pharmacophore","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000092165","descriptor_name":"Pharmacophore","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000139","qualifier_name":"chemically induced","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000139","qualifier_name":"chemically induced","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000139","qualifier_name":"chemically induced","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004195","descriptor_name":"Disease Models, Animal","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004195","descriptor_name":"Disease Models, Animal","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004195","descriptor_name":"Disease Models, Animal","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D012601","descriptor_name":"Scopolamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012601","descriptor_name":"Scopolamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012601","descriptor_name":"Scopolamine","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":false},{"descriptor_ui":"D015027","descriptor_name":"Zebrafish","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015027","descriptor_name":"Zebrafish","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015027","descriptor_name":"Zebrafish","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018696","descriptor_name":"Neuroprotective Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D018696","descriptor_name":"Neuroprotective Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D018696","descriptor_name":"Neuroprotective Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D018696","descriptor_name":"Neuroprotective Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018696","descriptor_name":"Neuroprotective Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018696","descriptor_name":"Neuroprotective Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-026-00778-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00778-6","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"},{"id":"pmid:41787135","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41787135","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1498746154","https://openalex.org/W1750690213","https://openalex.org/W1971048984","https://openalex.org/W1975286611","https://openalex.org/W1982600220","https://openalex.org/W1990642173","https://openalex.org/W2020358486","https://openalex.org/W2025611371","https://openalex.org/W2054874422","https://openalex.org/W2094107463","https://openalex.org/W2129354368","https://openalex.org/W2137777161","https://openalex.org/W2159898375","https://openalex.org/W2261085470","https://openalex.org/W2623932995","https://openalex.org/W2884323962","https://openalex.org/W2903299905","https://openalex.org/W2970628659","https://openalex.org/W2972794119","https://openalex.org/W3018919147","https://openalex.org/W3039786831","https://openalex.org/W3113485666","https://openalex.org/W3126200445","https://openalex.org/W3146405454","https://openalex.org/W3190230026","https://openalex.org/W3196800433","https://openalex.org/W3202884169","https://openalex.org/W3204779408","https://openalex.org/W3215092057","https://openalex.org/W3215663743","https://openalex.org/W4200115942","https://openalex.org/W4213335327","https://openalex.org/W4220945110","https://openalex.org/W4281642230","https://openalex.org/W4293812632","https://openalex.org/W4306741897","https://openalex.org/W4307943172","https://openalex.org/W4309702718","https://openalex.org/W4319963672","https://openalex.org/W4321373252","https://openalex.org/W4377221476","https://openalex.org/W4378376050","https://openalex.org/W4382361869","https://openalex.org/W4385429998","https://openalex.org/W4386116122","https://openalex.org/W4386305030","https://openalex.org/W4388485306","https://openalex.org/W4396938876","https://openalex.org/W4399981661","https://openalex.org/W4406607497","https://openalex.org/W4408935675","https://openalex.org/W4408962493","https://openalex.org/W4411929395","https://openalex.org/W4412702242"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-06-14T07:44:22.658603","created_date":"2026-03-07T00:00:00"}