FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4306986475> ?p ?o ?g. }

• W4306986475 endingPage "5502" @default.
• W4306986475 startingPage "5485" @default.
• W4306986475 abstract "In structure-based virtual screening (SBVS), it is critical that scoring functions capture protein-ligand atomic interactions. By focusing on the local domains of ligand binding pockets, a standardized pocket Pfam-based clustering (Pfam-cluster) approach was developed to assess the cross-target generalization ability of machine-learning scoring functions (MLSFs). Subsequently, 12 typical MLSFs were evaluated using random cross-validation (Random-CV), protein sequence similarity-based cross-validation (Seq-CV), and pocket Pfam-based cross-validation (Pfam-CV) methods. Surprisingly, all of the tested models showed decreased performances from Random-CV to Seq-CV to Pfam-CV experiments, not showing satisfactory generalization capacity. Our interpretable analysis suggested that the predictions on novel targets by MLSFs were dependent on buried solvent-accessible surface area (SASA)-related features of complex structures, with greater predicted binding affinities on complexes owning larger protein-ligand interfaces. By combining buried SASA-related features with target-specific patterns that were only shared among structurally similar compounds in the same cluster, the random forest (RF)-Score attained a good performance in the Random-CV test. Based on these findings, we strongly advise assessing the generalization ability of MLSFs with the Pfam-cluster approach and being cautious with the features learned by MLSFs." @default.
• W4306986475 created "2022-10-22" @default.
• W4306986475 creator A5040344252 @default.
• W4306986475 creator A5044785440 @default.
• W4306986475 creator A5074665620 @default.
• W4306986475 date "2022-10-21" @default.
• W4306986475 modified "2023-10-03" @default.
• W4306986475 title "Assessment of the Generalization Abilities of Machine-Learning Scoring Functions for Structure-Based Virtual Screening" @default.
• W4306986475 cites W1212579592 @default.
• W4306986475 cites W1950993160 @default.
• W4306986475 cites W1974324284 @default.
• W4306986475 cites W1975135696 @default.
• W4306986475 cites W1985588649 @default.
• W4306986475 cites W1991139280 @default.
• W4306986475 cites W1992441011 @default.
• W4306986475 cites W1993046136 @default.
• W4306986475 cites W1993285168 @default.
• W4306986475 cites W1993403967 @default.
• W4306986475 cites W2000750728 @default.
• W4306986475 cites W2020372058 @default.
• W4306986475 cites W2022998385 @default.
• W4306986475 cites W2023717652 @default.
• W4306986475 cites W2035292911 @default.
• W4306986475 cites W2039361751 @default.
• W4306986475 cites W2041767096 @default.
• W4306986475 cites W2043014039 @default.
• W4306986475 cites W2060051385 @default.
• W4306986475 cites W2074978477 @default.
• W4306986475 cites W2086679478 @default.
• W4306986475 cites W2096541451 @default.
• W4306986475 cites W2097638191 @default.
• W4306986475 cites W2114850508 @default.
• W4306986475 cites W2118587156 @default.
• W4306986475 cites W2127073449 @default.
• W4306986475 cites W2128307445 @default.
• W4306986475 cites W2128983966 @default.
• W4306986475 cites W2130195458 @default.
• W4306986475 cites W2132314731 @default.
• W4306986475 cites W2132629607 @default.
• W4306986475 cites W2135621733 @default.
• W4306986475 cites W2136280642 @default.
• W4306986475 cites W2138072853 @default.
• W4306986475 cites W2140345256 @default.
• W4306986475 cites W2141528038 @default.
• W4306986475 cites W2147988069 @default.
• W4306986475 cites W2148512505 @default.
• W4306986475 cites W2157484293 @default.
• W4306986475 cites W2162196815 @default.
• W4306986475 cites W2199426173 @default.
• W4306986475 cites W2274656763 @default.
• W4306986475 cites W2468923062 @default.
• W4306986475 cites W2527541313 @default.
• W4306986475 cites W2550887636 @default.
• W4306986475 cites W2558999090 @default.
• W4306986475 cites W2566079294 @default.
• W4306986475 cites W2575277381 @default.
• W4306986475 cites W2584797493 @default.
• W4306986475 cites W2600971009 @default.
• W4306986475 cites W2607720215 @default.
• W4306986475 cites W2753976923 @default.
• W4306986475 cites W2774371249 @default.
• W4306986475 cites W2781625157 @default.
• W4306986475 cites W2781821160 @default.
• W4306986475 cites W2784213390 @default.
• W4306986475 cites W2792758786 @default.
• W4306986475 cites W2792951589 @default.
• W4306986475 cites W2793600274 @default.
• W4306986475 cites W2810001758 @default.
• W4306986475 cites W2893435209 @default.
• W4306986475 cites W2895884529 @default.
• W4306986475 cites W2902435351 @default.
• W4306986475 cites W2902812092 @default.
• W4306986475 cites W2910318997 @default.
• W4306986475 cites W2911964244 @default.
• W4306986475 cites W2912171584 @default.
• W4306986475 cites W2921473648 @default.
• W4306986475 cites W2935701257 @default.
• W4306986475 cites W2950346042 @default.
• W4306986475 cites W2951676304 @default.
• W4306986475 cites W2955986556 @default.
• W4306986475 cites W2963833291 @default.
• W4306986475 cites W2963883198 @default.
• W4306986475 cites W2964244478 @default.
• W4306986475 cites W2969325194 @default.
• W4306986475 cites W2982145277 @default.
• W4306986475 cites W2984249386 @default.
• W4306986475 cites W2999006441 @default.
• W4306986475 cites W3001282080 @default.
• W4306986475 cites W3001433048 @default.
• W4306986475 cites W3002363522 @default.
• W4306986475 cites W3005776600 @default.
• W4306986475 cites W3008726875 @default.
• W4306986475 cites W3016970897 @default.
• W4306986475 cites W3028815767 @default.
• W4306986475 cites W3082411326 @default.
• W4306986475 cites W3095583226 @default.
• W4306986475 cites W3098189759 @default.
• W4306986475 cites W3102476541 @default.

• next