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In this context, it is common practice to use high-throughput screening for the discovery of non-natural allosteric drugs. While the discovery stage is supported by a growing amount of biological information and increasing computing power, major challenges still remain in selecting allosteric ligands and predicting their effect on the target protein's function. Indeed, allosteric compounds can act both as inhibitors and activators of biological responses. Computational approaches to the problem have focused on variations on the theme of molecular docking coupled to molecular dynamics with the aim of recovering information on the (long-range) modulation typical of allosteric proteins.","is_dataset_classified":null,"base_score":4.1588830833596715,"endowment":4.1588830833596715,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"33843228","pmcid":"PMC8154828","openalex_id":"https://openalex.org/W3156540022","authors":[],"funders":[{"funder_name":"Associazione Italiana per la Ricerca sul Cancro","grant_id":"IG 20019","title":null},{"funder_name":"European Commission","grant_id":"730897","title":"Transnational Access Programme for a Pan-European Network of HPC Research Infrastructures and Laboratories for scientific computing"}],"total_grants":2,"fwci":5.8114,"citation_percentile":0.96694564,"influential_citations":0,"citation_trend":[{"year":2021,"count":7},{"year":2022,"count":13},{"year":2023,"count":9},{"year":2024,"count":15},{"year":2025,"count":13},{"year":2026,"count":6}],"oa_status":"hybrid","license":"cc-by","oa_locations":[{"url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c00045","host_type":"journal"},{"url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c00045","host_type":"publisher"},{"url":"https://doi.org/10.1021/acs.jpclett.1c00045","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/33843228","host_type":"repository"},{"url":"https://hdl.handle.net/2434/1141815","host_type":"repository"},{"url":"https://bura.brunel.ac.uk/handle/2438/22635","host_type":"repository"},{"url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8154828","host_type":"repository"},{"url":"https://europepmc.org/articles/PMC8154828","host_type":"Europe_PMC"},{"url":"https://europepmc.org/articles/PMC8154828?pdf=render","host_type":"Europe_PMC"},{"url":"http://dx.doi.org/10.1021/acs.jpclett.1c00045","host_type":""},{"url":"http://www.cnr.it/prodotto/i/454558","host_type":""},{"url":"http://www.scopus.com/inward/record.url?eid=2-s2.0-85105071386&partnerID=q2rCbXpz","host_type":""},{"url":"https://publications.cnr.it/doc/454558","host_type":""},{"url":"https://dx.doi.org/10.1021/acs.jpclett.1c00045","host_type":""},{"url":"https://hdl.handle.net/20.500.14243/402642","host_type":""},{"url":"https://doi.org/https://doi.org/10.1021/acs.jpclett.1c00045","host_type":""}],"fields_of_study":["Computational Drug Discovery Methods","Protein Structure and Dynamics","Plant biochemistry and biosynthesis","0301 basic medicine","0303 health sciences","03 medical and health sciences","Allosteric Regulation","Biphenyl Compounds","Coumarins","Dihydropyridines","Humans","Machine Learning","Molecular Dynamics Simulation","Molecular Structure","Pyrones"],"mesh_terms":["Machine Learning","Allosteric Regulation","Biphenyl Compounds","Coumarins","Dihydropyridines","Humans","Pyrones","Molecular Structure","Molecular Dynamics Simulation"],"keywords":["Allosteric regulation","Drug discovery","Context (archaeology)","Computational biology","Docking (animal)","Function (biology)","Computer science","Chemistry","Biology","Biochemistry","Enzyme","Medicine","570","Dihydropyridines","Cluster chemistry","Molecular Structure","Inhibitors","Biphenyl Compounds","Metal clusters","Molecular Dynamics Simulation","540","Ligands","Machine Learning","Coumarins","Pyrones","Protein structure","Humans"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Good health and well-being"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[{"name":"pdb"},{"name":"doi"}],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-02T22:24:10.278655Z","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":[]}