{"title":"ArgusLab结合自由能计算效率的验证","authors":"A. Oda, O. Takahashi","doi":"10.1273/CBIJ.9.52","DOIUrl":null,"url":null,"abstract":"We conducted a docking efficiency validation of ArgusLab, a free docking software program. In this study, the calculated binding free energies of protein-ligand complexes by scoring functions were compared with experimental binding affinities. Correlations between the calculated and experimental data were evaluated for 11 ArgusLab settings and compared. Our results indicate that ArgusLab is useful for virtual screening and the weight of van der Waals interactions are unimportant for binding free energy calculations using this software.","PeriodicalId":40659,"journal":{"name":"Chem-Bio Informatics Journal","volume":"197 ","pages":"52-61"},"PeriodicalIF":0.4000,"publicationDate":"2009-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1273/CBIJ.9.52","citationCount":"23","resultStr":"{\"title\":\"Validation of ArgusLab Efficiencies for Binding Free Energy Calculations\",\"authors\":\"A. Oda, O. Takahashi\",\"doi\":\"10.1273/CBIJ.9.52\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We conducted a docking efficiency validation of ArgusLab, a free docking software program. In this study, the calculated binding free energies of protein-ligand complexes by scoring functions were compared with experimental binding affinities. Correlations between the calculated and experimental data were evaluated for 11 ArgusLab settings and compared. Our results indicate that ArgusLab is useful for virtual screening and the weight of van der Waals interactions are unimportant for binding free energy calculations using this software.\",\"PeriodicalId\":40659,\"journal\":{\"name\":\"Chem-Bio Informatics Journal\",\"volume\":\"197 \",\"pages\":\"52-61\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2009-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1273/CBIJ.9.52\",\"citationCount\":\"23\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chem-Bio Informatics Journal\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1273/CBIJ.9.52\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"BIOCHEMISTRY & MOLECULAR BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chem-Bio Informatics Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1273/CBIJ.9.52","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
Validation of ArgusLab Efficiencies for Binding Free Energy Calculations
We conducted a docking efficiency validation of ArgusLab, a free docking software program. In this study, the calculated binding free energies of protein-ligand complexes by scoring functions were compared with experimental binding affinities. Correlations between the calculated and experimental data were evaluated for 11 ArgusLab settings and compared. Our results indicate that ArgusLab is useful for virtual screening and the weight of van der Waals interactions are unimportant for binding free energy calculations using this software.
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