Publication Information

{'id': 'https://openalex.org/W2151971404', 'doi': 'https://doi.org/10.1021/cn3000422', 'title': 'Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database', 'display_name': 'Exploring Chemical Space for Drug Discovery Using the Chemical Universe Database', 'publication_year': 2012, 'publication_date': '2012-04-25', 'ids': {'openalex': 'https://openalex.org/W2151971404', 'doi': 'https://doi.org/10.1021/cn3000422', 'mag': '2151971404', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/23019491', 'pmcid': 'https://www.ncbi.nlm.nih.gov/pmc/articles/3447393'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/cn3000422', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S180465690', 'display_name': 'ACS Chemical Neuroscience', 'issn_l': '1948-7193', 'issn': ['1948-7193'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'review', 'type_crossref': 'journal-article', 'indexed_in': ['crossref', 'pubmed'], 'open_access': {'is_oa': True, 'oa_status': 'green', 'oa_url': 'https://europepmc.org/articles/pmc3447393?pdf=render', 'any_repository_has_fulltext': True}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5040848839', 'display_name': 'Jean‐Louis Reymond', 'orcid': 'https://orcid.org/0000-0003-2724-2942'}, 'institutions': [{'id': 'https://openalex.org/I118564535', 'display_name': 'University of Bern', 'ror': 'https://ror.org/02k7v4d05', 'country_code': 'CH', 'type': 'education', 'lineage': ['https://openalex.org/I118564535']}], 'countries': ['CH'], 'is_corresponding': False, 'raw_author_name': 'Jean-Louis Reymond', 'raw_affiliation_strings': ['Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, 3012 Berne, Switzerland'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, 3012 Berne, Switzerland', 'institution_ids': ['https://openalex.org/I118564535']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5004141939', 'display_name': 'Mahendra Awale', 'orcid': 'https://orcid.org/0000-0002-0611-6552'}, 'institutions': [{'id': 'https://openalex.org/I118564535', 'display_name': 'University of Bern', 'ror': 'https://ror.org/02k7v4d05', 'country_code': 'CH', 'type': 'education', 'lineage': ['https://openalex.org/I118564535']}], 'countries': ['CH'], 'is_corresponding': False, 'raw_author_name': 'Mahendra Awale', 'raw_affiliation_strings': ['Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, 3012 Berne, Switzerland'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, 3012 Berne, Switzerland', 'institution_ids': ['https://openalex.org/I118564535']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': [], 'corresponding_institution_ids': [], 'apc_list': None, 'apc_paid': None, 'fwci': 2.623, 'has_fulltext': True, 'fulltext_origin': 'pdf', 'cited_by_count': 282, 'citation_normalized_percentile': {'value': 0.990868, 'is_in_top_1_percent': True, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 99, 'max': 100}, 'biblio': {'volume': '3', 'issue': '9', 'first_page': '649', 'last_page': '657'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 0.9999, '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': 0.9999, '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/T12748', 'display_name': 'Molecular spectroscopy and chirality', 'score': 0.9938, 'subfield': {'id': 'https://openalex.org/subfields/1607', 'display_name': 'Spectroscopy'}, 'field': {'id': 'https://openalex.org/fields/16', 'display_name': 'Chemistry'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T10044', 'display_name': 'Protein Structure and Dynamics', 'score': 0.9838, '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/pubchem', 'display_name': 'PubChem', 'score': 0.9685925}, {'id': 'https://openalex.org/keywords/drugbank', 'display_name': 'DrugBank', 'score': 0.9518374}, {'id': 'https://openalex.org/keywords/chemical-space', 'display_name': 'Chemical space', 'score': 0.94222486}, {'id': 'https://openalex.org/keywords/cheminformatics', 'display_name': 'Cheminformatics', 'score': 0.700546}, {'id': 'https://openalex.org/keywords/chemical-database', 'display_name': 'Chemical database', 'score': 0.61912453}, {'id': 'https://openalex.org/keywords/chembl', 'display_name': 'chEMBL', 'score': 0.5715935}, {'id': 'https://openalex.org/keywords/enumeration', 'display_name': 'Enumeration', 'score': 0.5346963}], 'concepts': [{'id': 'https://openalex.org/C158180186', 'wikidata': 'https://www.wikidata.org/wiki/Q278487', 'display_name': 'PubChem', 'level': 2, 'score': 0.9685925}, {'id': 'https://openalex.org/C155261790', 'wikidata': 'https://www.wikidata.org/wiki/Q1122544', 'display_name': 'DrugBank', 'level': 3, 'score': 0.9518374}, {'id': 'https://openalex.org/C99726746', 'wikidata': 'https://www.wikidata.org/wiki/Q906396', 'display_name': 'Chemical space', 'level': 3, 'score': 0.94222486}, {'id': 'https://openalex.org/C68762167', 'wikidata': 'https://www.wikidata.org/wiki/Q910164', 'display_name': 'Cheminformatics', 'level': 2, 'score': 0.700546}, {'id': 'https://openalex.org/C74187038', 'wikidata': 'https://www.wikidata.org/wiki/Q1418791', 'display_name': 'Drug discovery', 'level': 2, 'score': 0.6433514}, {'id': 'https://openalex.org/C203394866', 'wikidata': 'https://www.wikidata.org/wiki/Q2881060', 'display_name': 'Chemical database', 'level': 2, 'score': 0.61912453}, {'id': 'https://openalex.org/C41008148', 'wikidata': 'https://www.wikidata.org/wiki/Q21198', 'display_name': 'Computer science', 'level': 0, 'score': 0.59964997}, {'id': 'https://openalex.org/C63222358', 'wikidata': 'https://www.wikidata.org/wiki/Q6120337', 'display_name': 'chEMBL', 'level': 3, 'score': 0.5715935}, {'id': 'https://openalex.org/C156340839', 'wikidata': 'https://www.wikidata.org/wiki/Q2704791', 'display_name': 'Enumeration', 'level': 2, 'score': 0.5346963}, {'id': 'https://openalex.org/C103697762', 'wikidata': 'https://www.wikidata.org/wiki/Q4112105', 'display_name': 'Virtual screening', 'level': 3, 'score': 0.52961147}, {'id': 'https://openalex.org/C77088390', 'wikidata': 'https://www.wikidata.org/wiki/Q8513', 'display_name': 'Database', 'level': 1, 'score': 0.4983921}, {'id': 'https://openalex.org/C84999194', 'wikidata': 'https://www.wikidata.org/wiki/Q1', 'display_name': 'Universe', 'level': 2, 'score': 0.46188018}, {'id': 'https://openalex.org/C2778572836', 'wikidata': 'https://www.wikidata.org/wiki/Q380933', 'display_name': 'Space (punctuation)', 'level': 2, 'score': 0.41675305}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.3405591}, {'id': 'https://openalex.org/C21951064', 'wikidata': 'https://www.wikidata.org/wiki/Q899212', 'display_name': 'Combinatorial chemistry', 'level': 1, 'score': 0.32508957}, {'id': 'https://openalex.org/C70721500', 'wikidata': 'https://www.wikidata.org/wiki/Q177005', 'display_name': 'Computational biology', 'level': 1, 'score': 0.28021824}, {'id': 'https://openalex.org/C60644358', 'wikidata': 'https://www.wikidata.org/wiki/Q128570', 'display_name': 'Bioinformatics', 'level': 1, 'score': 0.23955774}, {'id': 'https://openalex.org/C2780035454', 'wikidata': 'https://www.wikidata.org/wiki/Q8386', 'display_name': 'Drug', 'level': 2, 'score': 0.22609055}, {'id': 'https://openalex.org/C121332964', 'wikidata': 'https://www.wikidata.org/wiki/Q413', 'display_name': 'Physics', 'level': 0, 'score': 0.20364892}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, 'score': 0.19140267}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.16293699}, {'id': 'https://openalex.org/C44870925', 'wikidata': 'https://www.wikidata.org/wiki/Q37547', 'display_name': 'Astrophysics', 'level': 1, 'score': 0.13564515}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.12330365}, {'id': 'https://openalex.org/C114614502', 'wikidata': 'https://www.wikidata.org/wiki/Q76592', 'display_name': 'Combinatorics', 'level': 1, 'score': 0.07965538}, {'id': 'https://openalex.org/C98274493', 'wikidata': 'https://www.wikidata.org/wiki/Q128406', 'display_name': 'Pharmacology', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C111919701', 'wikidata': 'https://www.wikidata.org/wiki/Q9135', 'display_name': 'Operating system', 'level': 1, 'score': 0.0}], 'mesh': [{'descriptor_ui': 'D062126', 'descriptor_name': 'Databases, Chemical', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': True}, {'descriptor_ui': 'D055808', 'descriptor_name': 'Drug Discovery', 'qualifier_ui': 'Q000379', 'qualifier_name': 'methods', 'is_major_topic': True}, {'descriptor_ui': 'D000818', 'descriptor_name': 'Animals', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D055808', 'descriptor_name': 'Drug Discovery', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D004353', 'descriptor_name': 'Drug Evaluation, Preclinical', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D006801', 'descriptor_name': 'Humans', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D008024', 'descriptor_name': 'Ligands', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D009448', 'descriptor_name': 'Neurochemistry', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D054852', 'descriptor_name': 'Small Molecule Libraries', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D014584', 'descriptor_name': 'User-Computer Interface', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}], 'locations_count': 4, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1021/cn3000422', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S180465690', 'display_name': 'ACS Chemical Neuroscience', 'issn_l': '1948-7193', 'issn': ['1948-7193'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320006', 'host_organization_name': 'American Chemical Society', 'host_organization_lineage': ['https://openalex.org/P4310320006'], 'host_organization_lineage_names': ['American Chemical Society'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': True, 'landing_page_url': 'https://europepmc.org/articles/pmc3447393', 'pdf_url': 'https://europepmc.org/articles/pmc3447393?pdf=render', 'source': {'id': 'https://openalex.org/S4306400806', 'display_name': 'Europe PMC (PubMed Central)', 'issn_l': None, 'issn': None, 'is_oa': True, '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': ['European Bioinformatics Institute'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}, {'is_oa': True, 'landing_page_url': 'https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3447393', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S2764455111', 'display_name': 'PubMed Central', 'issn_l': None, 'issn': None, 'is_oa': True, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/23019491', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, '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': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': {'is_oa': True, 'landing_page_url': 'https://europepmc.org/articles/pmc3447393', 'pdf_url': 'https://europepmc.org/articles/pmc3447393?pdf=render', 'source': {'id': 'https://openalex.org/S4306400806', 'display_name': 'Europe PMC (PubMed Central)', 'issn_l': None, 'issn': None, 'is_oa': True, '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': ['European Bioinformatics Institute'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': 'publishedVersion', 'is_accepted': True, 'is_published': True}, 'sustainable_development_goals': [], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 95, 'referenced_works': ['https://openalex.org/W1572194202', 'https://openalex.org/W1597224949', 'https://openalex.org/W1601495365', 'https://openalex.org/W1972773608', 'https://openalex.org/W1974306203', 'https://openalex.org/W1974560730', 'https://openalex.org/W1975147762', 'https://openalex.org/W1981622697', 'https://openalex.org/W1983551043', 'https://openalex.org/W1984729946', 'https://openalex.org/W1985588649', 'https://openalex.org/W1990555250', 'https://openalex.org/W1990567988', 'https://openalex.org/W1990683923', 'https://openalex.org/W1991286793', 'https://openalex.org/W1996100382', 'https://openalex.org/W1998355166', 'https://openalex.org/W1998723350', 'https://openalex.org/W1999241626', 'https://openalex.org/W1999408490', 'https://openalex.org/W2003932708', 'https://openalex.org/W2005156303', 'https://openalex.org/W2008939152', 'https://openalex.org/W2015461838', 'https://openalex.org/W2017254234', 'https://openalex.org/W2019654533', 'https://openalex.org/W2023284292', 'https://openalex.org/W2023577722', 'https://openalex.org/W2024103356', 'https://openalex.org/W2025948031', 'https://openalex.org/W2027065525', 'https://openalex.org/W2033293438', 'https://openalex.org/W2035642234', 'https://openalex.org/W2035753075', 'https://openalex.org/W2038584362', 'https://openalex.org/W2038617772', 'https://openalex.org/W2038671703', 'https://openalex.org/W2041268285', 'https://openalex.org/W2041686943', 'https://openalex.org/W2042338355', 'https://openalex.org/W2042775159', 'https://openalex.org/W2043000057', 'https://openalex.org/W2050458179', 'https://openalex.org/W2053385401', 'https://openalex.org/W2056881083', 'https://openalex.org/W2057330747', 'https://openalex.org/W2072444571', 'https://openalex.org/W2073012263', 'https://openalex.org/W2076459491', 'https://openalex.org/W2077396836', 'https://openalex.org/W2077583250', 'https://openalex.org/W2079412336', 'https://openalex.org/W2079875971', 'https://openalex.org/W2084484743', 'https://openalex.org/W2096541451', 'https://openalex.org/W2096729078', 'https://openalex.org/W2096864392', 'https://openalex.org/W2098761867', 'https://openalex.org/W2099277573', 'https://openalex.org/W2100234166', 'https://openalex.org/W2105597022', 'https://openalex.org/W2107015503', 'https://openalex.org/W2110400862', 'https://openalex.org/W2111023376', 'https://openalex.org/W2111078532', 'https://openalex.org/W2124001239', 'https://openalex.org/W2125318012', 'https://openalex.org/W2126299320', 'https://openalex.org/W2127553917', 'https://openalex.org/W2127760066', 'https://openalex.org/W2128966273', 'https://openalex.org/W2129411266', 'https://openalex.org/W2135732933', 'https://openalex.org/W2137052779', 'https://openalex.org/W2141204735', 'https://openalex.org/W2145593805', 'https://openalex.org/W2146453976', 'https://openalex.org/W2153037537', 'https://openalex.org/W2153693853', 'https://openalex.org/W2158095037', 'https://openalex.org/W2158534713', 'https://openalex.org/W2161782568', 'https://openalex.org/W2164551106', 'https://openalex.org/W2166478947', 'https://openalex.org/W2167217849', 'https://openalex.org/W2171625973', 'https://openalex.org/W2176516200', 'https://openalex.org/W2206840988', 'https://openalex.org/W2409278974', 'https://openalex.org/W2792455800', 'https://openalex.org/W2918064359', 'https://openalex.org/W345366157', 'https://openalex.org/W4236248134', 'https://openalex.org/W4242320552', 'https://openalex.org/W4248107770'], 'related_works': ['https://openalex.org/W3207789654', 'https://openalex.org/W3118783399', 'https://openalex.org/W2887866551', 'https://openalex.org/W2431109715', 'https://openalex.org/W2170146596', 'https://openalex.org/W2151971404', 'https://openalex.org/W2029912875', 'https://openalex.org/W2020850455', 'https://openalex.org/W1966613725', 'https://openalex.org/W164221359'], 'abstract_inverted_index': {'Herein': [0], 'we': [1], 'review': [2], 'our': [3], 'recent': [4], 'efforts': [5], 'in': [6, 70], 'searching': [7], 'for': [8, 85], 'bioactive': [9], 'ligands': [10], 'by': [11], 'enumeration': [12, 69], 'and': [13, 39, 46, 57, 79, 92], 'virtual': [14], 'screening': [15], 'of': [16, 21, 53, 59, 72, 81], 'the': [17, 55, 73], 'unknown': [18], 'chemical': [19, 60, 74], 'space': [20, 61], 'small': [22, 32], 'molecules.': [23], 'Enumeration': [24], 'from': [25], 'first': [26], 'principles': [27], 'shows': [28], 'that': [29], 'almost': [30], 'all': [31], 'molecules': [33], '(>99.9%)': [34], 'have': [35], 'never': [36], 'been': [37], 'synthesized': [38], 'are': [40, 94], 'still': [41], 'available': [42], 'to': [43], 'be': [44], 'prepared': [45], 'tested.': [47], 'We': [48], 'discuss': [49], 'open': [50], 'access': [51], 'sources': [52], 'molecules,': [54], 'classification': [56], 'representation': [58], 'using': [62, 82], 'molecular': [63], 'quantum': [64], 'numbers': [65], '(MQN),': [66], 'its': [67], 'exhaustive': [68], 'form': [71], 'universe': [75], 'generated': [76], 'databases': [77, 84], '(GDB),': [78], 'examples': [80], 'these': [83], 'prospective': [86], 'drug': [87], 'discovery.': [88], 'MQN-searchable': [89], 'GDB,': [90], 'PubChem,': [91], 'DrugBank': [93], 'freely': [95], 'accessible': [96], 'at': [97], 'www.gdb.unibe.ch.': [98]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2151971404', 'counts_by_year': [{'year': 2024, 'cited_by_count': 26}, {'year': 2023, 'cited_by_count': 33}, {'year': 2022, 'cited_by_count': 27}, {'year': 2021, 'cited_by_count': 36}, {'year': 2020, 'cited_by_count': 36}, {'year': 2019, 'cited_by_count': 16}, {'year': 2018, 'cited_by_count': 19}, {'year': 2017, 'cited_by_count': 18}, {'year': 2016, 'cited_by_count': 17}, {'year': 2015, 'cited_by_count': 18}, {'year': 2014, 'cited_by_count': 19}, {'year': 2013, 'cited_by_count': 9}, {'year': 2012, 'cited_by_count': 5}], 'updated_date': '2024-12-27T20:37:42.345716', 'created_date': '2016-06-24'}