FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3149915711> ?p ?o ?g. }

• W3149915711 abstract "ABSTRACT While small molecule internal strain is crucial to molecular docking, using it in evaluating ligand scores has remained elusive. Here, we investigate a technique that calculates strain using relative torsional populations in the Cambridge Structural Database, enabling fast pre-calculation of these energies. In retrospective studies of large docking screens of the dopamine D4 receptor and of AmpC β-lactamase, where close to 600 docking hits were tested experimentally, including such strain energies improved hit rates by preferentially reducing high-scoring decoy molecules that were strained. In a 40 target subset of the DUD-E benchmark, we found two thresholds that usefully distinguished between ligands and decoys: one based on the total strain energy of the small molecules, and one based on the maximum strain allowed for any given torsion within them. Using these criteria, about 75% of the benchmark targets had improved enrichment after strain filtering. Relying on pre-calculated population distributions, this approach is rapid, taking less than 0.04 second to evaluate a conformation on a standard core, making it pragmatic for pre-calculating strain in even ultra-large libraries. Since it is scoring function agnostic, it may be useful to multiple docking approaches; it is openly available at http://tldr.docking.org" @default.
• W3149915711 created "2021-04-13" @default.
• W3149915711 creator A5009419179 @default.
• W3149915711 creator A5018282854 @default.
• W3149915711 creator A5036667288 @default.
• W3149915711 creator A5054045417 @default.
• W3149915711 creator A5056516932 @default.
• W3149915711 date "2021-04-08" @default.
• W3149915711 modified "2023-09-25" @default.
• W3149915711 title "Ligand Strain Energy in Large Library Docking" @default.
• W3149915711 cites W1968319881 @default.
• W3149915711 cites W1985588649 @default.
• W3149915711 cites W2000350990 @default.
• W3149915711 cites W2001428495 @default.
• W3149915711 cites W2013578231 @default.
• W3149915711 cites W2058835307 @default.
• W3149915711 cites W2060074735 @default.
• W3149915711 cites W2071957747 @default.
• W3149915711 cites W2076932757 @default.
• W3149915711 cites W2077467665 @default.
• W3149915711 cites W2082437718 @default.
• W3149915711 cites W2084550263 @default.
• W3149915711 cites W2091572890 @default.
• W3149915711 cites W2099900074 @default.
• W3149915711 cites W2109415161 @default.
• W3149915711 cites W2130479394 @default.
• W3149915711 cites W2142182637 @default.
• W3149915711 cites W2147993766 @default.
• W3149915711 cites W2153457180 @default.
• W3149915711 cites W2164130591 @default.
• W3149915711 cites W2171234651 @default.
• W3149915711 cites W2220825152 @default.
• W3149915711 cites W2222589778 @default.
• W3149915711 cites W2319902168 @default.
• W3149915711 cites W2323252543 @default.
• W3149915711 cites W2400913246 @default.
• W3149915711 cites W2612598385 @default.
• W3149915711 cites W2613477619 @default.
• W3149915711 cites W2750884044 @default.
• W3149915711 cites W2912171584 @default.
• W3149915711 cites W2977274025 @default.
• W3149915711 cites W3004731690 @default.
• W3149915711 cites W3010016408 @default.
• W3149915711 cites W3037927323 @default.
• W3149915711 cites W91079099 @default.
• W3149915711 doi "https://doi.org/10.1101/2021.04.06.438722" @default.
• W3149915711 hasPublicationYear "2021" @default.
• W3149915711 type Work @default.
• W3149915711 sameAs 3149915711 @default.
• W3149915711 citedByCount "5" @default.
• W3149915711 countsByYear W31499157112021 @default.
• W3149915711 countsByYear W31499157112022 @default.
• W3149915711 countsByYear W31499157112023 @default.
• W3149915711 crossrefType "posted-content" @default.
• W3149915711 hasAuthorship W3149915711A5009419179 @default.
• W3149915711 hasAuthorship W3149915711A5018282854 @default.
• W3149915711 hasAuthorship W3149915711A5036667288 @default.
• W3149915711 hasAuthorship W3149915711A5054045417 @default.
• W3149915711 hasAuthorship W3149915711A5056516932 @default.
• W3149915711 hasBestOaLocation W31499157111 @default.
• W3149915711 hasConcept C121332964 @default.
• W3149915711 hasConcept C144024400 @default.
• W3149915711 hasConcept C147597530 @default.
• W3149915711 hasConcept C149923435 @default.
• W3149915711 hasConcept C170493617 @default.
• W3149915711 hasConcept C185592680 @default.
• W3149915711 hasConcept C185798385 @default.
• W3149915711 hasConcept C186060115 @default.
• W3149915711 hasConcept C205649164 @default.
• W3149915711 hasConcept C2779179475 @default.
• W3149915711 hasConcept C2908647359 @default.
• W3149915711 hasConcept C32909587 @default.
• W3149915711 hasConcept C41008148 @default.
• W3149915711 hasConcept C41685203 @default.
• W3149915711 hasConcept C42972112 @default.
• W3149915711 hasConcept C55493867 @default.
• W3149915711 hasConcept C58640448 @default.
• W3149915711 hasConcept C62520636 @default.
• W3149915711 hasConcept C70721500 @default.
• W3149915711 hasConcept C71924100 @default.
• W3149915711 hasConcept C77461463 @default.
• W3149915711 hasConcept C86803240 @default.
• W3149915711 hasConcept C90856448 @default.
• W3149915711 hasConceptScore W3149915711C121332964 @default.
• W3149915711 hasConceptScore W3149915711C144024400 @default.
• W3149915711 hasConceptScore W3149915711C147597530 @default.
• W3149915711 hasConceptScore W3149915711C149923435 @default.
• W3149915711 hasConceptScore W3149915711C170493617 @default.
• W3149915711 hasConceptScore W3149915711C185592680 @default.
• W3149915711 hasConceptScore W3149915711C185798385 @default.
• W3149915711 hasConceptScore W3149915711C186060115 @default.
• W3149915711 hasConceptScore W3149915711C205649164 @default.
• W3149915711 hasConceptScore W3149915711C2779179475 @default.
• W3149915711 hasConceptScore W3149915711C2908647359 @default.
• W3149915711 hasConceptScore W3149915711C32909587 @default.
• W3149915711 hasConceptScore W3149915711C41008148 @default.
• W3149915711 hasConceptScore W3149915711C41685203 @default.
• W3149915711 hasConceptScore W3149915711C42972112 @default.
• W3149915711 hasConceptScore W3149915711C55493867 @default.
• W3149915711 hasConceptScore W3149915711C58640448 @default.

• next