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However, the dependence of ligand-based pharmacophore model on appropriate training set molecules and typical use of apo-protein or single protein-ligand complex for the construction of structure-based pharmacophore models might skip some vital information. Therefore, multiple-complex based approach was employed for the construction of pharmacophore models of the Mycobacterium structural proteome. Moreover, the strategy of clustering of common pharmacophore hypotheses was made to gain an insight about the pharmacophore-similarity across the protein classes and share of features among the inhibitors. Rationale behind the present work was to present the scenario of virtual screening and guiding principle for designing efficient inhibitor by taking into account the available pharmacophoric space.","is_dataset_classified":null,"base_score":2.772588722239781,"endowment":2.772588722239781,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"29197513","pmcid":null,"openalex_id":"https://openalex.org/W2770470780","authors":[],"funders":[{"funder_name":"Department of Biotechnology, Ministry of Science and Technology, India","grant_id":"","title":null},{"funder_name":"University Grants Commission","grant_id":"","title":null}],"total_grants":2,"fwci":1.3949,"citation_percentile":0.80448957,"influential_citations":0,"citation_trend":[{"year":2018,"count":3},{"year":2019,"count":4},{"year":2020,"count":2},{"year":2021,"count":2},{"year":2022,"count":1},{"year":2025,"count":2},{"year":2026,"count":1}],"oa_status":"closed","license":"https://www.elsevier.com/legal/tdmrep-license","oa_locations":[{"url":"https://api.elsevier.com/content/article/PII:S0022519317305283?httpAccept=text/xml","host_type":"publisher"},{"url":"https://api.elsevier.com/content/article/PII:S0022519317305283?httpAccept=text/plain","host_type":"publisher"},{"url":"https://doi.org/10.1016/j.jtbi.2017.11.021","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/29197513","host_type":"repository"}],"fields_of_study":["Tuberculosis Research and Epidemiology","vaccines and immunoinformatics approaches","Computational Drug Discovery Methods","Bacterial Proteins","Computer Simulation","Drug Design","Drug Discovery","Molecular Structure","Mycobacterium tuberculosis","Proteome","Structure-Activity Relationship","User-Computer Interface"],"mesh_terms":["Bacterial Proteins","Computer Simulation","Mycobacterium tuberculosis","Structure-Activity Relationship","User-Computer Interface","Drug Design","Molecular Structure","Proteome","Drug Discovery"],"keywords":["Pharmacophore","Virtual screening","Computational biology","In silico","Proteome","Computer science","Cheminformatics","Mycobacterium tuberculosis","Ligand (biochemistry)","Similarity (geometry)","Quantitative structure–activity relationship","Bioinformatics","Biology","Tuberculosis","Artificial intelligence","Machine learning","Medicine","Biochemistry","Biological activity","Drug design","Structural Proteome"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Good health and well-being"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-05T20:06:41.122244Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}