Matches in SemOpenAlex for { <https://semopenalex.org/work/W3125424270> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W3125424270 abstract "Molecular dynamics(MD) simulations are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents (MDmix) and with small ligands, to the classic SBDD problems: binding mode and binding free energy predictions. The simulation of proteins in their condensed state reveals the solvent structure and preferential interaction sites (hot spots) on the protein surface. This information is largely transferable across all classes of protein ligands (from water to drugs) and can be used very effectively to understand ligand recognition and improve the predictive capability of well-established methods such as molecular docking. MD simulations for protein and drug or drug-like compounds are now being used but are still computationally expensive and can only be applied to specific cases. On the other hand, MDmix simulations can now be used in SBDD and we will describe the latest developments and implementations. We expect to see an increase in the application of these techniques to a plethora of protein targets to identify new drug candidates with the advent of new tools and faster computers." @default.
- W3125424270 created "2021-02-01" @default.
- W3125424270 creator A5023804925 @default.
- W3125424270 creator A5035789659 @default.
- W3125424270 creator A5037789245 @default.
- W3125424270 creator A5048854608 @default.
- W3125424270 creator A5081101274 @default.
- W3125424270 creator A5089022257 @default.
- W3125424270 date "2018-10-16" @default.
- W3125424270 modified "2023-10-16" @default.
- W3125424270 title "Solvents to Fragments to Drugs: MD Applications in Drug Design" @default.
- W3125424270 doi "https://doi.org/10.20944/preprints201810.0360.v1" @default.
- W3125424270 hasPublicationYear "2018" @default.
- W3125424270 type Work @default.
- W3125424270 sameAs 3125424270 @default.
- W3125424270 citedByCount "0" @default.
- W3125424270 crossrefType "posted-content" @default.
- W3125424270 hasAuthorship W3125424270A5023804925 @default.
- W3125424270 hasAuthorship W3125424270A5035789659 @default.
- W3125424270 hasAuthorship W3125424270A5037789245 @default.
- W3125424270 hasAuthorship W3125424270A5048854608 @default.
- W3125424270 hasAuthorship W3125424270A5081101274 @default.
- W3125424270 hasAuthorship W3125424270A5089022257 @default.
- W3125424270 hasBestOaLocation W31254242701 @default.
- W3125424270 hasConcept C147597530 @default.
- W3125424270 hasConcept C148093993 @default.
- W3125424270 hasConcept C171250308 @default.
- W3125424270 hasConcept C178790620 @default.
- W3125424270 hasConcept C184651966 @default.
- W3125424270 hasConcept C185592680 @default.
- W3125424270 hasConcept C192562407 @default.
- W3125424270 hasConcept C21951064 @default.
- W3125424270 hasConcept C2779455329 @default.
- W3125424270 hasConcept C2780035454 @default.
- W3125424270 hasConcept C2780471494 @default.
- W3125424270 hasConcept C2993699647 @default.
- W3125424270 hasConcept C41008148 @default.
- W3125424270 hasConcept C55493867 @default.
- W3125424270 hasConcept C59593255 @default.
- W3125424270 hasConcept C74187038 @default.
- W3125424270 hasConcept C86803240 @default.
- W3125424270 hasConcept C98274493 @default.
- W3125424270 hasConceptScore W3125424270C147597530 @default.
- W3125424270 hasConceptScore W3125424270C148093993 @default.
- W3125424270 hasConceptScore W3125424270C171250308 @default.
- W3125424270 hasConceptScore W3125424270C178790620 @default.
- W3125424270 hasConceptScore W3125424270C184651966 @default.
- W3125424270 hasConceptScore W3125424270C185592680 @default.
- W3125424270 hasConceptScore W3125424270C192562407 @default.
- W3125424270 hasConceptScore W3125424270C21951064 @default.
- W3125424270 hasConceptScore W3125424270C2779455329 @default.
- W3125424270 hasConceptScore W3125424270C2780035454 @default.
- W3125424270 hasConceptScore W3125424270C2780471494 @default.
- W3125424270 hasConceptScore W3125424270C2993699647 @default.
- W3125424270 hasConceptScore W3125424270C41008148 @default.
- W3125424270 hasConceptScore W3125424270C55493867 @default.
- W3125424270 hasConceptScore W3125424270C59593255 @default.
- W3125424270 hasConceptScore W3125424270C74187038 @default.
- W3125424270 hasConceptScore W3125424270C86803240 @default.
- W3125424270 hasConceptScore W3125424270C98274493 @default.
- W3125424270 hasLocation W31254242701 @default.
- W3125424270 hasLocation W31254242702 @default.
- W3125424270 hasLocation W31254242703 @default.
- W3125424270 hasLocation W31254242704 @default.
- W3125424270 hasLocation W31254242705 @default.
- W3125424270 hasOpenAccess W3125424270 @default.
- W3125424270 hasPrimaryLocation W31254242701 @default.
- W3125424270 hasRelatedWork W1964009616 @default.
- W3125424270 hasRelatedWork W1977852800 @default.
- W3125424270 hasRelatedWork W1982046519 @default.
- W3125424270 hasRelatedWork W2037290894 @default.
- W3125424270 hasRelatedWork W2045972234 @default.
- W3125424270 hasRelatedWork W2046692662 @default.
- W3125424270 hasRelatedWork W2105451663 @default.
- W3125424270 hasRelatedWork W2120347752 @default.
- W3125424270 hasRelatedWork W2219265791 @default.
- W3125424270 hasRelatedWork W4281764594 @default.
- W3125424270 isParatext "false" @default.
- W3125424270 isRetracted "false" @default.
- W3125424270 magId "3125424270" @default.
- W3125424270 workType "article" @default.