{"id":"https://openalex.org/W2011914888","doi":"https://doi.org/10.1371/journal.pcbi.1003400","title":"Machine Learning Estimates of Natural Product Conformational Energies","display_name":"Machine Learning Estimates of Natural Product Conformational Energies","publication_year":2014,"publication_date":"2014-01-16","ids":{"openalex":"https://openalex.org/W2011914888","doi":"https://doi.org/10.1371/journal.pcbi.1003400","mag":"2011914888","pmid":"https://pubmed.ncbi.nlm.nih.gov/24453952"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1003400","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003400","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003400&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003400&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5020780798","display_name":"Matthias Rupp","orcid":"https://orcid.org/0000-0002-2934-2958"},"institutions":[{"id":"https://openalex.org/I2799323385","display_name":"Board of the Swiss Federal Institutes of Technology","ror":"https://ror.org/01rvn4p91","country_code":"CH","type":"government","lineage":["https://openalex.org/I2799323385"]},{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Matthias Rupp","raw_affiliation_strings":["Department of Chemistry and Applied Biosciences, Eidgen\u00f6ssische Technische Hochschule (ETH), Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Applied Biosciences, Eidgen\u00f6ssische Technische Hochschule (ETH), Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087680450","display_name":"Matthias R. Bauer","orcid":"https://orcid.org/0000-0003-4015-6483"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Matthias R. Bauer","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061629566","display_name":"Rainer Wilcken","orcid":"https://orcid.org/0000-0002-6159-1460"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rainer Wilcken","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007510357","display_name":"Andreas Lange","orcid":"https://orcid.org/0000-0003-3871-1986"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Lange","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014873370","display_name":"Michael Reutlinger","orcid":"https://orcid.org/0000-0001-9393-108X"},"institutions":[{"id":"https://openalex.org/I2799323385","display_name":"Board of the Swiss Federal Institutes of Technology","ror":"https://ror.org/01rvn4p91","country_code":"CH","type":"government","lineage":["https://openalex.org/I2799323385"]},{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Michael Reutlinger","raw_affiliation_strings":["Department of Chemistry and Applied Biosciences, Eidgen\u00f6ssische Technische Hochschule (ETH), Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Applied Biosciences, Eidgen\u00f6ssische Technische Hochschule (ETH), Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086525697","display_name":"Frank M. Boeckler","orcid":"https://orcid.org/0000-0001-8738-6716"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Frank M. Boeckler","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Eberhard Karls University, T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028135456","display_name":"Gisbert Schneider","orcid":"https://orcid.org/0000-0001-6706-1084"},"institutions":[{"id":"https://openalex.org/I2799323385","display_name":"Board of the Swiss Federal Institutes of Technology","ror":"https://ror.org/01rvn4p91","country_code":"CH","type":"government","lineage":["https://openalex.org/I2799323385"]},{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Gisbert Schneider","raw_affiliation_strings":["Department of Chemistry and Applied Biosciences, Eidgen\u00f6ssische Technische Hochschule (ETH), Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Applied Biosciences, Eidgen\u00f6ssische Technische Hochschule (ETH), Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5020780798","https://openalex.org/A5028135456"],"corresponding_institution_ids":["https://openalex.org/I2799323385","https://openalex.org/I35440088"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":1837,"currency":"EUR","value_usd":1981},"fwci":1.6806,"has_fulltext":true,"cited_by_count":48,"citation_normalized_percentile":{"value":0.83384164,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"10","issue":"1","first_page":"e1003400","last_page":"e1003400"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9977999925613403,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.991100013256073,"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/kriging","display_name":"Kriging","score":0.6270918846130371},{"id":"https://openalex.org/keywords/interpolation","display_name":"Interpolation (computer graphics)","score":0.6081909537315369},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.596591055393219},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5145913362503052},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49315160512924194},{"id":"https://openalex.org/keywords/product","display_name":"Product (mathematics)","score":0.4698542356491089},{"id":"https://openalex.org/keywords/gaussian-process","display_name":"Gaussian process","score":0.46746352314949036},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.464611679315567},{"id":"https://openalex.org/keywords/natural-product","display_name":"Natural product","score":0.44630759954452515},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43095940351486206},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.42891186475753784},{"id":"https://openalex.org/keywords/variance","display_name":"Variance (accounting)","score":0.4195680618286133},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.40508878231048584},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4042074680328369},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.39843273162841797},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37359726428985596},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3619973063468933},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.36047500371932983},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2010658085346222},{"id":"https://openalex.org/keywords/motion","display_name":"Motion (physics)","score":0.17477282881736755},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.11658471822738647},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.09803405404090881}],"concepts":[{"id":"https://openalex.org/C81692654","wikidata":"https://www.wikidata.org/wiki/Q225926","display_name":"Kriging","level":2,"score":0.6270918846130371},{"id":"https://openalex.org/C137800194","wikidata":"https://www.wikidata.org/wiki/Q11713455","display_name":"Interpolation (computer graphics)","level":3,"score":0.6081909537315369},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.596591055393219},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5145913362503052},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49315160512924194},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.4698542356491089},{"id":"https://openalex.org/C61326573","wikidata":"https://www.wikidata.org/wiki/Q1496376","display_name":"Gaussian process","level":3,"score":0.46746352314949036},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.464611679315567},{"id":"https://openalex.org/C2779396153","wikidata":"https://www.wikidata.org/wiki/Q901227","display_name":"Natural product","level":2,"score":0.44630759954452515},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43095940351486206},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.42891186475753784},{"id":"https://openalex.org/C196083921","wikidata":"https://www.wikidata.org/wiki/Q7915758","display_name":"Variance (accounting)","level":2,"score":0.4195680618286133},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.40508878231048584},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4042074680328369},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.39843273162841797},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37359726428985596},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3619973063468933},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.36047500371932983},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2010658085346222},{"id":"https://openalex.org/C104114177","wikidata":"https://www.wikidata.org/wiki/Q79782","display_name":"Motion (physics)","level":2,"score":0.17477282881736755},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.11658471822738647},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.09803405404090881},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C121955636","wikidata":"https://www.wikidata.org/wiki/Q4116214","display_name":"Accounting","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000251","descriptor_name":"Adenosine Triphosphatases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009231","descriptor_name":"Myxococcales","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009231","descriptor_name":"Myxococcales","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009231","descriptor_name":"Myxococcales","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013844","descriptor_name":"Thiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013844","descriptor_name":"Thiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013844","descriptor_name":"Thiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016011","descriptor_name":"Normal Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016011","descriptor_name":"Normal Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016011","descriptor_name":"Normal Distribution","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018942","descriptor_name":"Macrolides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018942","descriptor_name":"Macrolides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018942","descriptor_name":"Macrolides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","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":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":9,"locations":[{"id":"doi:10.1371/journal.pcbi.1003400","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003400","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003400&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:24453952","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24453952","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:www.research-collection.ethz.ch:20.500.11850/86677","is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11850/86677","pdf_url":null,"source":{"id":"https://openalex.org/S4306402302","display_name":"Repository for Publications and Research Data (ETH Zurich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I35440088","host_organization_name":"ETH Zurich","host_organization_lineage":["https://openalex.org/I35440088"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology, 10 (1)","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:RePEc:plo:pcbi00:1003400","is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003400","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"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":"article"},{"id":"pmh:oai:doaj.org/article:4ba74ec90e154de490c1802d33cbfe86","is_oa":true,"landing_page_url":"https://doaj.org/article/4ba74ec90e154de490c1802d33cbfe86","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"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-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 10, Iss 1, p e1003400 (2014)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2881858","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3894151","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:figshare.com:article/902520","is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/_Machine_Learning_Estimates_of_Natural_Product_Conformational_Energies_/902520","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},{"id":"pmh:oai:kops.uni-konstanz.de:123456789/52772","is_oa":true,"landing_page_url":"http://nbn-resolving.de/urn:nbn:de:bsz:352-2-1a3hbnzpys11a7","pdf_url":null,"source":{"id":"https://openalex.org/S4306401487","display_name":"KOPS (University of Konstanz)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I189712700","host_organization_name":"University of Konstanz","host_organization_lineage":["https://openalex.org/I189712700"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology. Public Library of Science (PLoS). 2014, 10(1), e1003400. ISSN 1553-734X. eISSN 1553-7358. Verf\u00fcgbar unter: doi: 10.1371/journal.pcbi.1003400","raw_type":"doc-type:article"},{"id":"doi:10.3929/ethz-b-000086677","is_oa":true,"landing_page_url":"https://doi.org/10.3929/ethz-b-000086677","pdf_url":null,"source":{"id":"https://openalex.org/S7407051236","display_name":"ETH Z\u00fcrich Research Collection","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":"article-journal"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1003400","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003400","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003400&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.8100000023841858}],"awards":[{"id":"https://openalex.org/G1013597851","display_name":null,"funder_award_id":"205321-134783","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G4181868988","display_name":"Computer-assisted design and biophysical characterization of immunomodulatory and antibacterial peptides and peptidomimetic agents","funder_award_id":"134783","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G7666092790","display_name":null,"funder_award_id":"205321","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2011914888.pdf","grobid_xml":"https://content.openalex.org/works/W2011914888.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W204885769","https://openalex.org/W1480376833","https://openalex.org/W1554944419","https://openalex.org/W1605923270","https://openalex.org/W1657213141","https://openalex.org/W1746819321","https://openalex.org/W1890761020","https://openalex.org/W1965007242","https://openalex.org/W1965731058","https://openalex.org/W1971713783","https://openalex.org/W1974813276","https://openalex.org/W1978538703","https://openalex.org/W1986511007","https://openalex.org/W1989793475","https://openalex.org/W1993177346","https://openalex.org/W1994005439","https://openalex.org/W1998260904","https://openalex.org/W2005581828","https://openalex.org/W2005769968","https://openalex.org/W2020786104","https://openalex.org/W2021748110","https://openalex.org/W2028022118","https://openalex.org/W2028495078","https://openalex.org/W2029413789","https://openalex.org/W2033169180","https://openalex.org/W2045273690","https://openalex.org/W2053912026","https://openalex.org/W2056138506","https://openalex.org/W2058370262","https://openalex.org/W2059892886","https://openalex.org/W2060927145","https://openalex.org/W2063007245","https://openalex.org/W2072735345","https://openalex.org/W2077583250","https://openalex.org/W2077973224","https://openalex.org/W2083415705","https://openalex.org/W2085825696","https://openalex.org/W2087094813","https://openalex.org/W2087466582","https://openalex.org/W2092157292","https://openalex.org/W2100052098","https://openalex.org/W2104489082","https://openalex.org/W2107114161","https://openalex.org/W2115476565","https://openalex.org/W2118571345","https://openalex.org/W2119199084","https://openalex.org/W2122961422","https://openalex.org/W2127843002","https://openalex.org/W2137696481","https://openalex.org/W2147439752","https://openalex.org/W2148694408","https://openalex.org/W2155738950","https://openalex.org/W2158413235","https://openalex.org/W2163288162","https://openalex.org/W2174015724","https://openalex.org/W2179150115","https://openalex.org/W2211925278","https://openalex.org/W2498752956","https://openalex.org/W2787894218","https://openalex.org/W2903158431","https://openalex.org/W2951385014","https://openalex.org/W3099514962","https://openalex.org/W4211049957","https://openalex.org/W6601932890","https://openalex.org/W6683645957","https://openalex.org/W6688384279"],"related_works":["https://openalex.org/W4285326088","https://openalex.org/W1993996173","https://openalex.org/W2055080101","https://openalex.org/W3200148366","https://openalex.org/W4286247444","https://openalex.org/W566010457","https://openalex.org/W2600092203","https://openalex.org/W4300066510","https://openalex.org/W2056958800","https://openalex.org/W2803685231"],"abstract_inverted_index":{"Machine":[0],"learning":[1,125],"has":[2],"been":[3],"used":[4,73],"for":[5,27,130],"estimation":[6],"of":[7,17,42,57,96,104,112,142],"potential":[8],"energy":[9],"surfaces":[10],"to":[11,74],"speed":[12],"up":[13],"molecular":[14,144],"dynamics":[15],"simulations":[16,141],"small":[18],"systems.":[19],"We":[20],"demonstrate":[21],"that":[22,122],"this":[23],"approach":[24],"is":[25,72,79],"feasible":[26],"significantly":[28],"larger,":[29],"structurally":[30,131],"complex":[31],"molecules,":[32],"taking":[33],"the":[34,46,81,100],"natural":[35],"product":[36],"Archazolid":[37],"A,":[38],"a":[39,77,85],"potent":[40],"inhibitor":[41],"vacuolar-type":[43],"ATPase,":[44],"from":[45,63],"myxobacterium":[47],"Archangium":[48],"gephyra":[49],"as":[50],"an":[51],"example.":[52],"Our":[53],"model":[54],"estimates":[55],"energies":[56,95],"new":[58],"conformations":[59,98],"by":[60],"exploiting":[61],"information":[62],"previous":[64],"calculations":[65],"via":[66],"Gaussian":[67],"process":[68],"regression.":[69],"Predictive":[70],"variance":[71],"assess":[75],"whether":[76],"conformation":[78],"in":[80,140],"interpolation":[82],"region,":[83],"allowing":[84],"controlled":[86],"trade-off":[87],"between":[88],"prediction":[89],"accuracy":[90],"and":[91],"computational":[92],"speed-up.":[93],"For":[94],"relaxed":[97],"at":[99],"density":[101],"functional":[102],"level":[103],"theory":[105],"(implicit":[106],"solvent,":[107],"DFT/BLYP-disp3/def2-TZVP),":[108],"mean":[109],"absolute":[110],"errors":[111],"less":[113],"than":[114],"1":[115],"kcal/mol":[116],"were":[117],"achieved.":[118],"The":[119],"study":[120],"demonstrates":[121],"predictive":[123],"machine":[124],"models":[126],"can":[127],"be":[128],"developed":[129],"complex,":[132],"pharmaceutically":[133],"relevant":[134],"compounds,":[135],"potentially":[136],"enabling":[137],"considerable":[138],"speed-ups":[139],"larger":[143],"structures.":[145]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1}],"updated_date":"2026-07-05T07:55:05.734416","created_date":"2025-10-10T00:00:00"}