{"id":"https://openalex.org/W2151074799","doi":"https://doi.org/10.1186/1758-2946-6-7","title":"Molpher: a software framework for systematic chemical space exploration","display_name":"Molpher: a software framework for systematic chemical space exploration","publication_year":2014,"publication_date":"2014-03-21","ids":{"openalex":"https://openalex.org/W2151074799","doi":"https://doi.org/10.1186/1758-2946-6-7","mag":"2151074799","pmid":"https://pubmed.ncbi.nlm.nih.gov/24655571"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-7","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-7","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-7","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5049617942","display_name":"David Hoksza","orcid":"https://orcid.org/0000-0003-4679-0557"},"institutions":[{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"David Hoksza","raw_affiliation_strings":["Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28 Prague, Czech Republic. hoksza@ksi.mff.cuni.cz","Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28, Prague, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28 Prague, Czech Republic. hoksza@ksi.mff.cuni.cz","institution_ids":[]},{"raw_affiliation_string":"Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28, Prague, Czech Republic","institution_ids":["https://openalex.org/I9073902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051837585","display_name":"Petr \u0160koda","orcid":"https://orcid.org/0000-0002-2732-9370"},"institutions":[{"id":"https://openalex.org/I21250087","display_name":"Charles University","ror":"https://ror.org/024d6js02","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21250087"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Petr \u0160koda","raw_affiliation_strings":["SIRET Research Group, Department of Software Engineering, Faculty of Mathematics and Physics, Charles University in Prague, Malostransk\u00e9 n\u00e1m. 25, CZ-118 00, Prague, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"SIRET Research Group, Department of Software Engineering, Faculty of Mathematics and Physics, Charles University in Prague, Malostransk\u00e9 n\u00e1m. 25, CZ-118 00, Prague, Czech Republic","institution_ids":["https://openalex.org/I21250087"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049519500","display_name":"Milan Vor\u0161il\u00e1k","orcid":"https://orcid.org/0000-0002-8923-1627"},"institutions":[{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Milan Vor\u0161il\u00e1k","raw_affiliation_strings":["Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28, Prague, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28, Prague, Czech Republic","institution_ids":["https://openalex.org/I9073902"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082393460","display_name":"Daniel Svozil","orcid":"https://orcid.org/0000-0003-2577-5163"},"institutions":[{"id":"https://openalex.org/I4210131892","display_name":"Institute of Molecular Genetics","ror":"https://ror.org/03apz2q12","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210129690","https://openalex.org/I4210131892"]},{"id":"https://openalex.org/I9073902","display_name":"University of Chemistry and Technology, Prague","ror":"https://ror.org/05ggn0a85","country_code":"CZ","type":"education","lineage":["https://openalex.org/I9073902"]},{"id":"https://openalex.org/I202391551","display_name":"Czech Academy of Sciences","ror":"https://ror.org/053avzc18","country_code":"CZ","type":"funder","lineage":["https://openalex.org/I202391551"]}],"countries":["CZ","RU"],"is_corresponding":false,"raw_author_name":"Daniel Svozil","raw_affiliation_strings":["Institute of Molecular Genetics, Academy of Sciences of the Czech Republic, V\u00edde\u0148sk\u00e1 1083, CZ-142 20, Prague, Czech Republic","Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28, Prague, Czech Republic"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Molecular Genetics, Academy of Sciences of the Czech Republic, V\u00edde\u0148sk\u00e1 1083, CZ-142 20, Prague, Czech Republic","institution_ids":["https://openalex.org/I202391551","https://openalex.org/I4210131892"]},{"raw_affiliation_string":"Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, Institute of Chemical Technology Prague, Technick\u00e1 5, CZ-166 28, Prague, Czech Republic","institution_ids":["https://openalex.org/I9073902"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5049617942"],"corresponding_institution_ids":["https://openalex.org/I9073902"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1514,"currency":"EUR","value_usd":1632},"fwci":6.6064,"has_fulltext":false,"cited_by_count":54,"citation_normalized_percentile":{"value":0.97152695,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"6","issue":"1","first_page":"7","last_page":"7"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.8432000279426575,"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":0.8432000279426575,"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":0.028599999845027924,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.009999999776482582,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/morphing","display_name":"Morphing","score":0.8565763235092163},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7833365797996521},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.7789689898490906},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.7570235133171082},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.6466700434684753},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.6374247670173645},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5215551853179932},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4784310460090637},{"id":"https://openalex.org/keywords/path","display_name":"Path (computing)","score":0.46383556723594666},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4506256878376007},{"id":"https://openalex.org/keywords/graphical-user-interface","display_name":"Graphical user interface","score":0.43336498737335205},{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.4167020916938782},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4157485365867615},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.4153987765312195},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.400473415851593},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3932330310344696},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.26103633642196655},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.24959653615951538},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1850205957889557},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.17147064208984375}],"concepts":[{"id":"https://openalex.org/C50637493","wikidata":"https://www.wikidata.org/wiki/Q1136781","display_name":"Morphing","level":2,"score":0.8565763235092163},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7833365797996521},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7789689898490906},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7570235133171082},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.6466700434684753},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.6374247670173645},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5215551853179932},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4784310460090637},{"id":"https://openalex.org/C2777735758","wikidata":"https://www.wikidata.org/wiki/Q817765","display_name":"Path (computing)","level":2,"score":0.46383556723594666},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4506256878376007},{"id":"https://openalex.org/C37789001","wikidata":"https://www.wikidata.org/wiki/Q782543","display_name":"Graphical user interface","level":2,"score":0.43336498737335205},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.4167020916938782},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4157485365867615},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.4153987765312195},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.400473415851593},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3932330310344696},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.26103633642196655},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.24959653615951538},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1850205957889557},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.17147064208984375},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"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/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1758-2946-6-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-7","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-7","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:24655571","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24655571","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 cheminformatics","raw_type":null},{"id":"pmh:oai:asep.lib.cas.cz:CavUnEpca/0436402","is_oa":false,"landing_page_url":"http://hdl.handle.net/11104/0241964","pdf_url":null,"source":{"id":"https://openalex.org/S7407055266","display_name":"ASEP","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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:europepmc.org:2975739","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3998053","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"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-6-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-7","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-7","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8598010116","display_name":null,"funder_award_id":"14-29032P","funder_id":"https://openalex.org/F4320321006","funder_display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky"}],"funders":[{"id":"https://openalex.org/F4320309755","display_name":"Univerzita Karlova v Praze","ror":"https://ror.org/024d6js02"},{"id":"https://openalex.org/F4320315323","display_name":"Technology Agency of the Czech Republic","ror":null},{"id":"https://openalex.org/F4320321006","display_name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","ror":"https://ror.org/01pv73b02"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2151074799.pdf","grobid_xml":"https://content.openalex.org/works/W2151074799.grobid-xml"},"referenced_works_count":69,"referenced_works":["https://openalex.org/W10639359","https://openalex.org/W602985745","https://openalex.org/W1536852470","https://openalex.org/W1545231783","https://openalex.org/W1964837176","https://openalex.org/W1967283249","https://openalex.org/W1980581986","https://openalex.org/W1981622697","https://openalex.org/W1988037271","https://openalex.org/W1990451437","https://openalex.org/W1992709202","https://openalex.org/W1998693213","https://openalex.org/W1998723350","https://openalex.org/W2012971387","https://openalex.org/W2017254234","https://openalex.org/W2022478977","https://openalex.org/W2023818227","https://openalex.org/W2025948031","https://openalex.org/W2027482274","https://openalex.org/W2028326521","https://openalex.org/W2031296931","https://openalex.org/W2035753075","https://openalex.org/W2038617772","https://openalex.org/W2041620837","https://openalex.org/W2041686943","https://openalex.org/W2042187393","https://openalex.org/W2043509228","https://openalex.org/W2050451453","https://openalex.org/W2056881083","https://openalex.org/W2057389126","https://openalex.org/W2058397078","https://openalex.org/W2060531713","https://openalex.org/W2063199883","https://openalex.org/W2073871444","https://openalex.org/W2075043416","https://openalex.org/W2075220720","https://openalex.org/W2078293348","https://openalex.org/W2081061641","https://openalex.org/W2096541451","https://openalex.org/W2105828658","https://openalex.org/W2107160601","https://openalex.org/W2110791536","https://openalex.org/W2114704115","https://openalex.org/W2125253492","https://openalex.org/W2127553917","https://openalex.org/W2128040385","https://openalex.org/W2134648236","https://openalex.org/W2135080928","https://openalex.org/W2140972311","https://openalex.org/W2146677119","https://openalex.org/W2153693853","https://openalex.org/W2153861051","https://openalex.org/W2157132743","https://openalex.org/W2160592148","https://openalex.org/W2161450094","https://openalex.org/W2166478947","https://openalex.org/W2169266986","https://openalex.org/W2169678694","https://openalex.org/W2170082200","https://openalex.org/W2179066627","https://openalex.org/W2206840988","https://openalex.org/W2214067381","https://openalex.org/W2290761674","https://openalex.org/W2949243165","https://openalex.org/W3099514962","https://openalex.org/W4244447113","https://openalex.org/W4285719527","https://openalex.org/W4298082496","https://openalex.org/W6819791599"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W2907885506","https://openalex.org/W4212982662","https://openalex.org/W4210899196","https://openalex.org/W2160244398","https://openalex.org/W2022444336","https://openalex.org/W2601867172"],"abstract_inverted_index":{"BACKGROUND:":[0],"Chemical":[1],"space":[2,5],"is":[3,14,26,74,170,213],"virtual":[4,179],"occupied":[6],"by":[7,76,125,193],"all":[8],"chemically":[9],"meaningful":[10],"organic":[11],"compounds.":[12,71,189],"It":[13],"an":[15,48,96,103,141,171],"important":[16],"concept":[17],"in":[18,151,206,209],"contemporary":[19],"chemoinformatics":[20],"research,":[21],"and":[22,110,134,197,208,216],"its":[23,198],"systematic":[24,53],"exploration":[25,54,106,116],"vital":[27],"to":[28,157],"the":[29,52,77,91,115,176],"discovery":[30,166],"of":[31,55,69,80,95,114,178,188],"either":[32],"novel":[33],"drugs":[34],"or":[35,93,98],"new":[36],"tools":[37],"for":[38,51,175,204],"chemical":[39,56,130,180],"biology.":[40],"RESULTS:":[41],"In":[42],"this":[43],"paper,":[44],"we":[45,61],"describe":[46],"Molpher,":[47],"open-source":[49,172],"framework":[50,174],"space.":[57],"Through":[58],"a":[59,67,99,111,184,194],"process":[60],"term":[62],"'molecular":[63],"morphing',":[64],"Molpher":[65,101,137,169,212],"produces":[66],"path":[68,73,196],"structurally-related":[70],"This":[72,154],"generated":[75],"iterative":[78],"application":[79],"so-called":[81],"'morphing":[82],"operators'":[83],"that":[84],"represent":[85],"simple":[86],"structural":[87],"changes,":[88],"such":[89],"as":[90],"addition":[92],"removal":[94],"atom":[97],"bond.":[100],"incorporates":[102],"optimized":[104],"parallel":[105],"algorithm,":[107],"compound":[108],"logging":[109],"two-dimensional":[112],"visualization":[113,135],"process.":[117],"Its":[118],"feature":[119],"set":[120],"can":[121,148,217],"be":[122,149,218],"easily":[123,158,219],"extended":[124],"implementing":[126],"additional":[127],"morphing":[128,161,195],"operators,":[129],"fingerprints,":[131],"similarity":[132],"measures":[133],"methods.":[136],"not":[138],"only":[139],"offers":[140],"intuitive":[142],"graphical":[143],"user":[144],"interface,":[145],"but":[146],"also":[147],"run":[150],"batch":[152],"mode.":[153],"enables":[155],"users":[156],"incorporate":[159],"molecular":[160],"into":[162,221],"their":[163],"existing":[164,223],"drug":[165,225],"pipelines.":[167],"CONCLUSIONS:":[168],"software":[173],"design":[177,226],"libraries":[181],"focused":[182],"on":[183],"particular":[185],"mechanistic":[186],"class":[187],"These":[190],"libraries,":[191],"represented":[192],"surroundings,":[199],"provide":[200],"valuable":[201],"starting":[202],"data":[203],"future":[205],"silico":[207],"vitro":[210],"experiments.":[211],"highly":[214],"extensible":[215],"incorporated":[220],"any":[222],"computational":[224],"pipeline.":[227]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":10},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":4}],"updated_date":"2026-05-08T15:41:06.802602","created_date":"2025-10-10T00:00:00"}