Publication Information

{'id': 'https://openalex.org/W2148950790', 'doi': 'https://doi.org/10.2174/156802610790232260', 'title': '3D-QSAR in Drug Design - A Review', 'display_name': '3D-QSAR in Drug Design - A Review', 'publication_year': 2010, 'publication_date': '2010-01-01', 'ids': {'openalex': 'https://openalex.org/W2148950790', 'doi': 'https://doi.org/10.2174/156802610790232260', 'mag': '2148950790', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/19929826'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.2174/156802610790232260', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S107732428', 'display_name': 'Current Topics in Medicinal Chemistry', 'issn_l': '1568-0266', 'issn': ['1568-0266', '1873-4294'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320079', 'host_organization_name': 'Bentham Science Publishers', 'host_organization_lineage': ['https://openalex.org/P4310320079'], 'host_organization_lineage_names': ['Bentham Science Publishers'], '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': False, 'oa_status': 'closed', 'oa_url': None, 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5109367365', 'display_name': 'Jitender Verma', 'orcid': None}, 'institutions': [], 'countries': [], 'is_corresponding': False, 'raw_author_name': 'Jitender Verma', 'raw_affiliation_strings': [], 'affiliations': []}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5062524958', 'display_name': 'Vijay M. Khedkar', 'orcid': 'https://orcid.org/0000-0001-9982-7785'}, 'institutions': [], 'countries': [], 'is_corresponding': False, 'raw_author_name': 'Vijay Khedkar', 'raw_affiliation_strings': [], 'affiliations': []}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5023469457', 'display_name': 'Evans C. Coutinho', 'orcid': 'https://orcid.org/0000-0002-9807-7676'}, 'institutions': [{'id': 'https://openalex.org/I4210111665', 'display_name': 'Bombay College of Pharmacy', 'ror': 'https://ror.org/0219k5g76', 'country_code': 'IN', 'type': 'education', 'lineage': ['https://openalex.org/I4210111665']}], 'countries': ['IN'], 'is_corresponding': True, 'raw_author_name': 'Evans Coutinho', 'raw_affiliation_strings': ['Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai 400 098, India.,India'], 'affiliations': [{'raw_affiliation_string': 'Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai 400 098, India.,India', 'institution_ids': ['https://openalex.org/I4210111665']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': ['https://openalex.org/A5023469457'], 'corresponding_institution_ids': ['https://openalex.org/I4210111665'], 'apc_list': None, 'apc_paid': None, 'fwci': 3.489, 'has_fulltext': False, 'cited_by_count': 725, 'citation_normalized_percentile': {'value': 0.987179, 'is_in_top_1_percent': False, 'is_in_top_10_percent': True}, 'cited_by_percentile_year': {'min': 99, 'max': 100}, 'biblio': {'volume': '10', 'issue': '1', 'first_page': '95', 'last_page': '115'}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 1.0, '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': 1.0, '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/T10274', 'display_name': 'Synthesis and biological activity', 'score': 0.9975, 'subfield': {'id': 'https://openalex.org/subfields/1605', 'display_name': 'Organic Chemistry'}, '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/T11882', 'display_name': 'Plant biochemistry and biosynthesis', 'score': 0.9954, '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/lipophilicity', 'display_name': 'Lipophilicity', 'score': 0.71040726}, {'id': 'https://openalex.org/keywords/chemical-space', 'display_name': 'Chemical space', 'score': 0.48067698}, {'id': 'https://openalex.org/keywords/molecular-descriptor', 'display_name': 'Molecular descriptor', 'score': 0.42345408}], 'concepts': [{'id': 'https://openalex.org/C164126121', 'wikidata': 'https://www.wikidata.org/wiki/Q766383', 'display_name': 'Quantitative structure–activity relationship', 'level': 2, 'score': 0.97014433}, {'id': 'https://openalex.org/C201399114', 'wikidata': 'https://www.wikidata.org/wiki/Q898401', 'display_name': 'Lipophilicity', 'level': 2, 'score': 0.71040726}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.56671673}, {'id': 'https://openalex.org/C201194858', 'wikidata': 'https://www.wikidata.org/wiki/Q898238', 'display_name': 'Steric effects', 'level': 2, 'score': 0.55740184}, {'id': 'https://openalex.org/C139287275', 'wikidata': 'https://www.wikidata.org/wiki/Q869891', 'display_name': 'Polarizability', 'level': 3, 'score': 0.5498795}, {'id': 'https://openalex.org/C183696295', 'wikidata': 'https://www.wikidata.org/wiki/Q2487696', 'display_name': 'Biochemical engineering', 'level': 1, 'score': 0.54690427}, {'id': 'https://openalex.org/C99726746', 'wikidata': 'https://www.wikidata.org/wiki/Q906396', 'display_name': 'Chemical space', 'level': 3, 'score': 0.48067698}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.45729268}, {'id': 'https://openalex.org/C164923092', 'wikidata': 'https://www.wikidata.org/wiki/Q3705921', 'display_name': 'Molecular descriptor', 'level': 3, 'score': 0.42345408}, {'id': 'https://openalex.org/C186060115', 'wikidata': 'https://www.wikidata.org/wiki/Q30336093', 'display_name': 'Biological system', 'level': 1, 'score': 0.38826802}, {'id': 'https://openalex.org/C32909587', 'wikidata': 'https://www.wikidata.org/wiki/Q11369', 'display_name': 'Molecule', 'level': 2, 'score': 0.38377324}, {'id': 'https://openalex.org/C21951064', 'wikidata': 'https://www.wikidata.org/wiki/Q899212', 'display_name': 'Combinatorial chemistry', 'level': 1, 'score': 0.36575395}, {'id': 'https://openalex.org/C74187038', 'wikidata': 'https://www.wikidata.org/wiki/Q1418791', 'display_name': 'Drug discovery', 'level': 2, 'score': 0.3493307}, {'id': 'https://openalex.org/C71240020', 'wikidata': 'https://www.wikidata.org/wiki/Q186011', 'display_name': 'Stereochemistry', 'level': 1, 'score': 0.23869246}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.20028916}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, 'score': 0.09624463}, {'id': 'https://openalex.org/C55493867', 'wikidata': 'https://www.wikidata.org/wiki/Q7094', 'display_name': 'Biochemistry', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C127413603', 'wikidata': 'https://www.wikidata.org/wiki/Q11023', 'display_name': 'Engineering', 'level': 0, 'score': 0.0}], 'mesh': [{'descriptor_ui': 'D015195', 'descriptor_name': 'Drug Design', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': True}, {'descriptor_ui': 'D021281', 'descriptor_name': 'Quantitative Structure-Activity Relationship', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': True}], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.2174/156802610790232260', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S107732428', 'display_name': 'Current Topics in Medicinal Chemistry', 'issn_l': '1568-0266', 'issn': ['1568-0266', '1873-4294'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320079', 'host_organization_name': 'Bentham Science Publishers', 'host_organization_lineage': ['https://openalex.org/P4310320079'], 'host_organization_lineage_names': ['Bentham Science Publishers'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/19929826', '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': None, 'sustainable_development_goals': [], 'grants': [], 'datasets': [], 'versions': [], 'referenced_works_count': 100, 'referenced_works': ['https://openalex.org/W1217917309', 'https://openalex.org/W1503809876', 'https://openalex.org/W1522638297', 'https://openalex.org/W1524399326', 'https://openalex.org/W1606130606', 'https://openalex.org/W1963492310', 'https://openalex.org/W1963827402', 'https://openalex.org/W1965824731', 'https://openalex.org/W1966619745', 'https://openalex.org/W1967040140', 'https://openalex.org/W1968788225', 'https://openalex.org/W1969381583', 'https://openalex.org/W1971344406', 'https://openalex.org/W1973148945', 'https://openalex.org/W1974947009', 'https://openalex.org/W1975875826', 'https://openalex.org/W1976620311', 'https://openalex.org/W1980017694', 'https://openalex.org/W1980849699', 'https://openalex.org/W1983718476', 'https://openalex.org/W1987400648', 'https://openalex.org/W1988957026', 'https://openalex.org/W1990428411', 'https://openalex.org/W1991521215', 'https://openalex.org/W1995627555', 'https://openalex.org/W2002271733', 'https://openalex.org/W2002988359', 'https://openalex.org/W2007151696', 'https://openalex.org/W2007646468', 'https://openalex.org/W2010637581', 'https://openalex.org/W2012461776', 'https://openalex.org/W2012887432', 'https://openalex.org/W2017043087', 'https://openalex.org/W2017398555', 'https://openalex.org/W2019881371', 'https://openalex.org/W2019980219', 'https://openalex.org/W2024234109', 'https://openalex.org/W2029701645', 'https://openalex.org/W2032842297', 'https://openalex.org/W2038375632', 'https://openalex.org/W2047836983', 'https://openalex.org/W2052008210', 'https://openalex.org/W2052226480', 'https://openalex.org/W2054716083', 'https://openalex.org/W2055618779', 'https://openalex.org/W2059899216', 'https://openalex.org/W2060143947', 'https://openalex.org/W2062097402', 'https://openalex.org/W2062629238', 'https://openalex.org/W2063060349', 'https://openalex.org/W2076368829', 'https://openalex.org/W2080653934', 'https://openalex.org/W2082379977', 'https://openalex.org/W2085753639', 'https://openalex.org/W2086358466', 'https://openalex.org/W2087466582', 'https://openalex.org/W2087911427', 'https://openalex.org/W2090314292', 'https://openalex.org/W2095184154', 'https://openalex.org/W2095556681', 'https://openalex.org/W2095691435', 'https://openalex.org/W2107114161', 'https://openalex.org/W2108570684', 'https://openalex.org/W2112081648', 'https://openalex.org/W2119748758', 'https://openalex.org/W2130479394', 'https://openalex.org/W2132577466', 'https://openalex.org/W2136995501', 'https://openalex.org/W2137506274', 'https://openalex.org/W2137536543', 'https://openalex.org/W2152120395', 'https://openalex.org/W2153435067', 'https://openalex.org/W2166674455', 'https://openalex.org/W2167408995', 'https://openalex.org/W2172236534', 'https://openalex.org/W2214541768', 'https://openalex.org/W2254476898', 'https://openalex.org/W2312860593', 'https://openalex.org/W2322193123', 'https://openalex.org/W2324777999', 'https://openalex.org/W2413504594', 'https://openalex.org/W2413882585', 'https://openalex.org/W2415955772', 'https://openalex.org/W2429406751', 'https://openalex.org/W2472933652', 'https://openalex.org/W2475973346', 'https://openalex.org/W2476848487', 'https://openalex.org/W2485404944', 'https://openalex.org/W2489916297', 'https://openalex.org/W2490249304', 'https://openalex.org/W2504759233', 'https://openalex.org/W2506795379', 'https://openalex.org/W2918441891', 'https://openalex.org/W2949858621', 'https://openalex.org/W2952725377', 'https://openalex.org/W2953300457', 'https://openalex.org/W3148220899', 'https://openalex.org/W3149830556', 'https://openalex.org/W40268393', 'https://openalex.org/W89537147'], 'related_works': ['https://openalex.org/W3159291941', 'https://openalex.org/W2753230657', 'https://openalex.org/W2165637039', 'https://openalex.org/W2148009427', 'https://openalex.org/W2063120953', 'https://openalex.org/W2026843845', 'https://openalex.org/W2008692902', 'https://openalex.org/W1978931025', 'https://openalex.org/W1963688102', 'https://openalex.org/W1518515965'], 'abstract_inverted_index': {'Quantitative': [0], 'structure-activity': [1], 'relationships': [2, 13, 239, 272], '(QSAR)': [3], 'have': [4, 107, 231], 'been': [5, 108], 'applied': [6], 'for': [7, 30, 54, 119, 312], 'decades': [8], 'in': [9, 49, 57, 182, 196, 299], 'the': [10, 33, 43, 47, 55, 61, 64, 126, 131, 135, 145, 153, 157, 183, 190, 197, 210, 219, 222, 233, 238, 256, 262, 276, 293, 308], 'development': [11, 198], 'of': [12, 17, 32, 35, 60, 69, 128, 130, 134, 156, 185, 199, 212, 221, 229, 240, 255], 'between': [14], 'physicochemical': [15], 'properties': [16, 51, 89, 97, 155, 242], 'chemical': [18, 37], 'substances': [19], 'and': [20, 79, 95, 148, 187, 192, 273], 'their': [21, 72, 161], 'biological': [22, 58, 81, 162, 244], 'activities': [23, 34, 59, 163], 'to': [24, 71, 125, 144, 159, 214, 236, 249, 267, 281], 'obtain': [25], 'a': [26, 116, 121, 141, 178, 200, 251, 301], 'reliable': [27], 'statistical': [28], 'model': [29, 304], 'prediction': [31], 'new': [36, 122, 201], 'entities.': [38], 'The': [39, 296], 'fundamental': [40, 280], 'principle': [41], 'underlying': [42], 'formalism': [44], 'is': [45, 52], 'that': [46, 278, 288], 'difference': [48], 'structural': [50, 103, 241], 'responsible': [53], 'variations': [56], 'compounds.': [62], 'In': [63], 'classical': [65, 146], 'QSAR': [66, 207, 230], 'studies,': [67], 'affinities': [68], 'ligands': [70, 158], 'binding': [73], 'sites,': [74], 'inhibition': [75], 'constants,': [76, 78], 'rate': [77], 'other': [80], 'end': [82], 'points,': [83], 'with': [84, 101, 243, 292], 'atomic,': [85], 'group': [86], 'or': [87, 100], 'molecular': [88], 'such': [90, 111, 168], 'as': [91, 140, 169, 177, 284, 286], 'lipophilicity,': [92], 'polarizability,': [93], 'electronic': [94], 'steric': [96], '(Hansch': [98], 'analysis)': [99, 106], 'certain': [102], 'features': [104], '(Free-Wilson': [105], 'correlated.': [109], 'However': [110], 'an': [112], 'approach': [113], 'has': [114, 138, 175], 'only': [115], 'limited': [117], 'utility': [118], 'designing': [120], 'molecule': [123], 'due': [124], 'lack': [127], 'consideration': [129], '3D': [132], 'structure': [133], 'molecules.': [136], '3D-QSAR': [137, 258, 303], 'emerged': [139], 'natural': [142], 'extension': [143], 'Hansch': [147], 'Free-Wilson': [149], 'approaches,': [150, 283], 'which': [151], 'exploits': [152], 'three-dimensional': [154], 'predict': [160], 'using': [164], 'robust': [165], 'chemometric': [166], 'techniques': [167, 310], 'PLS,': [170], 'G/PLS,': [171], 'ANN': [172], 'etc.': [173], 'It': [174], 'served': [176], 'valuable': [179], 'predictive': [180, 269], 'tool': [181], 'design': [184], 'pharmaceuticals': [186], 'agrochemicals.': [188], 'Although': [189], 'trial': [191], 'error': [193], 'factor': [194], 'involved': [195, 298], 'drug': [202, 264], 'cannot': [203], 'be': [204, 215, 290], 'ignored': [205], 'completely,': [206], 'certainly': [208], 'decreases': [209], 'number': [211], 'compounds': [213], 'synthesized': [216], 'by': [217], 'facilitating': [218], 'selection': [220], 'most': [223], 'promising': [224], 'candidates.': [225], 'Several': [226], 'success': [227], 'stories': [228], 'attracted': [232], 'medicinal': [234], 'chemists': [235], 'investigate': [237], 'activity.': [245], 'This': [246], 'review': [247], 'seeks': [248], 'provide': [250], 'birds': [252], 'eye': [253], 'view': [254], 'different': [257], 'approaches': [259], 'employed': [260], 'within': [261], 'current': [263], 'discovery': [265], 'community': [266], 'construct': [268], 'structure-': [270], 'activity': [271], 'also': [274], 'discusses': [275], 'limitations': [277], 'are': [279, 305], 'these': [282], 'well': [285], 'those': [287], 'might': [289], 'overcome': [291], 'improved': [294], 'strategies.': [295], 'components': [297], 'building': [300], 'useful': [302], 'discussed,': [306], 'including': [307], 'validation': [309], 'available': [311], 'this': [313], 'purpose.': [314]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2148950790', 'counts_by_year': [{'year': 2024, 'cited_by_count': 62}, {'year': 2023, 'cited_by_count': 94}, {'year': 2022, 'cited_by_count': 72}, {'year': 2021, 'cited_by_count': 72}, {'year': 2020, 'cited_by_count': 70}, {'year': 2019, 'cited_by_count': 60}, {'year': 2018, 'cited_by_count': 51}, {'year': 2017, 'cited_by_count': 37}, {'year': 2016, 'cited_by_count': 42}, {'year': 2015, 'cited_by_count': 36}, {'year': 2014, 'cited_by_count': 39}, {'year': 2013, 'cited_by_count': 33}, {'year': 2012, 'cited_by_count': 32}], 'updated_date': '2024-12-20T06:06:20.613282', 'created_date': '2016-06-24'}