{"id":"https://openalex.org/W2083474203","doi":"https://doi.org/10.1186/1758-2946-6-s1-p43","title":"Exploiting solvent effects in drug design and optimization","display_name":"Exploiting solvent effects in drug design and optimization","publication_year":2014,"publication_date":"2014-03-01","ids":{"openalex":"https://openalex.org/W2083474203","doi":"https://doi.org/10.1186/1758-2946-6-s1-p43","mag":"2083474203"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-s1-p43","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p43","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P43","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"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P43","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5012570845","display_name":"Jean\u2010Fran\u00e7ois Truchon","orcid":null},"institutions":[{"id":"https://openalex.org/I4210156899","display_name":"Vertex Pharmaceuticals (Canada)","ror":"https://ror.org/05a8pa318","country_code":"CA","type":"company","lineage":["https://openalex.org/I4210156899","https://openalex.org/I61970326"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Jean-Francois Truchon","raw_affiliation_strings":["Vertex, Laval, H7V 4A7, Canada","Vertex, Laval, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Vertex, Laval, H7V 4A7, Canada","institution_ids":["https://openalex.org/I4210156899"]},{"raw_affiliation_string":"Vertex, Laval, Canada","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029074369","display_name":"Kristina Grabowski","orcid":null},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kristina Grabowski","raw_affiliation_strings":["Chemical Computing Group, K\u00f6ln, 50672, Germany","Chemical Computing Group, K\u00f6ln, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Computing Group, K\u00f6ln, 50672, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Chemical Computing Group, K\u00f6ln, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001909059","display_name":"Barbara Sander","orcid":null},"institutions":[{"id":"https://openalex.org/I180923762","display_name":"University of Cologne","ror":"https://ror.org/00rcxh774","country_code":"DE","type":"education","lineage":["https://openalex.org/I180923762"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Barbara Sander","raw_affiliation_strings":["Chemical Computing Group, K\u00f6ln, 50672, Germany","Chemical Computing Group, K\u00f6ln, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Computing Group, K\u00f6ln, 50672, Germany","institution_ids":["https://openalex.org/I180923762"]},{"raw_affiliation_string":"Chemical Computing Group, K\u00f6ln, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083451950","display_name":"Alain Ajamian","orcid":null},"institutions":[{"id":"https://openalex.org/I4210143490","display_name":"Computing Center","ror":"https://ror.org/0557kgc34","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210143490","https://openalex.org/I4210148470"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Alain Ajamian","raw_affiliation_strings":["Chemical Computing Group, Montreal, H3A 2R7, Canada","Chemical Computing Group, Montreal, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Computing Group, Montreal, H3A 2R7, Canada","institution_ids":["https://openalex.org/I4210143490"]},{"raw_affiliation_string":"Chemical Computing Group, Montreal, Canada","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083451950"],"corresponding_institution_ids":["https://openalex.org/I4210143490"],"apc_list":{"value":2390,"currency":"USD","value_usd":2390},"apc_paid":{"value":2390,"currency":"USD","value_usd":2390},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.12616577,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9965999722480774,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9945999979972839,"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/ligand","display_name":"Ligand (biochemistry)","score":0.725830078125},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.6543828248977661},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6445553302764893},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4777882993221283},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.45067858695983887},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.43385428190231323},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40325793623924255},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.3308437466621399},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17279976606369019},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.09276339411735535},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08312246203422546}],"concepts":[{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.725830078125},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.6543828248977661},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6445553302764893},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4777882993221283},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.45067858695983887},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.43385428190231323},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40325793623924255},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3308437466621399},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17279976606369019},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.09276339411735535},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08312246203422546},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-6-s1-p43","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p43","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P43","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":"pmh:oai:europepmc.org:2972208","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980172","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-s1-p43","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p43","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-6-S1-P43","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":[{"score":0.7599999904632568,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2083474203.pdf","grobid_xml":"https://content.openalex.org/works/W2083474203.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W2079280953","https://openalex.org/W2143598945"],"related_works":["https://openalex.org/W2391467650","https://openalex.org/W2355466661","https://openalex.org/W2053541600","https://openalex.org/W2042273518","https://openalex.org/W2071773780","https://openalex.org/W1968459159","https://openalex.org/W2325775314","https://openalex.org/W2151479006","https://openalex.org/W2073958536","https://openalex.org/W2618991972"],"abstract_inverted_index":{"Upon":[0],"ligand":[1,11,33,62],"binding,":[2],"solvent":[3],"molecules":[4],"around":[5],"the":[6,10,24],"binding":[7,26],"pocket":[8],"and":[9,28,47],"become":[12],"displaced":[13],"or":[14],"rearranged.These":[15],"desolvation":[16,35,53],"energies":[17,54],"can":[18],"be":[19],"a":[20,45],"significant":[21],"portion":[22],"of":[23],"total":[25],"energy,":[27],"thus":[29],"represent":[30],"opportunities":[31],"for":[32],"design.Computing":[34],"energetics":[36],"typically":[37],"requires":[38],"lengthy":[39],"simulations,":[40],"but":[41],"this":[42],"talk":[43],"presents":[44],"fast":[46],"easy-to-use":[48],"method":[49],"(3D-RISM)":[50],"which":[51],"computes":[52],"in":[55],"minutes,":[56],"without":[57],"using":[58,66],"explicit":[59],"simulations.Application":[60],"to":[61],"optimization":[63],"is":[64],"demonstrated":[65],"case":[67],"studies.":[68]},"counts_by_year":[],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}
