Matches in SemOpenAlex for { <https://semopenalex.org/work/W4312212210> ?p ?o ?g. }
- W4312212210 endingPage "9041" @default.
- W4312212210 startingPage "9041" @default.
- W4312212210 abstract "The modern development of computer technology and different in silico methods have had an increasing impact on the discovery and development of new drugs. Different molecular docking techniques most widely used in silico methods in drug discovery. Currently, the time and financial costs for the initial hit identification can be significantly reduced due to the ability to perform high-throughput virtual screening of large compound libraries in a short time. However, the selection of potential hit compounds still remains more of a random process, because there is still no consensus on what the binding energy and ligand efficiency (LE) of a potentially active compound should be. In the best cases, only 20–30% of compounds identified by molecular docking are active in biological tests. In this work, we evaluated the impact of the docking software used as well as the type of the target protein on the molecular docking results and their accuracy using an example of the three most popular programs and five target proteins related to neurodegenerative diseases. In addition, we attempted to determine the “reliable range” of the binding energy and LE that would allow selecting compounds with biological activity in the desired concentration range." @default.
- W4312212210 created "2023-01-04" @default.
- W4312212210 creator A5040798675 @default.
- W4312212210 creator A5090707029 @default.
- W4312212210 date "2022-12-18" @default.
- W4312212210 modified "2023-09-26" @default.
- W4312212210 title "The Impact of Software Used and the Type of Target Protein on Molecular Docking Accuracy" @default.
- W4312212210 cites W1970658820 @default.
- W4312212210 cites W1975691556 @default.
- W4312212210 cites W1978714931 @default.
- W4312212210 cites W1985588649 @default.
- W4312212210 cites W1991221407 @default.
- W4312212210 cites W2005353089 @default.
- W4312212210 cites W2008525757 @default.
- W4312212210 cites W2009423060 @default.
- W4312212210 cites W2020084080 @default.
- W4312212210 cites W2020195882 @default.
- W4312212210 cites W2029821777 @default.
- W4312212210 cites W2031168104 @default.
- W4312212210 cites W2031242198 @default.
- W4312212210 cites W2032359251 @default.
- W4312212210 cites W2042110087 @default.
- W4312212210 cites W2062378498 @default.
- W4312212210 cites W2067902357 @default.
- W4312212210 cites W2078720141 @default.
- W4312212210 cites W2093426296 @default.
- W4312212210 cites W2095367777 @default.
- W4312212210 cites W2096584150 @default.
- W4312212210 cites W2102377211 @default.
- W4312212210 cites W2105668062 @default.
- W4312212210 cites W2112006614 @default.
- W4312212210 cites W2116494521 @default.
- W4312212210 cites W2133019124 @default.
- W4312212210 cites W2134967712 @default.
- W4312212210 cites W2135257385 @default.
- W4312212210 cites W2141528038 @default.
- W4312212210 cites W2144091853 @default.
- W4312212210 cites W2149098307 @default.
- W4312212210 cites W2155836103 @default.
- W4312212210 cites W2158534713 @default.
- W4312212210 cites W2158592825 @default.
- W4312212210 cites W2165526004 @default.
- W4312212210 cites W2175130792 @default.
- W4312212210 cites W2187154401 @default.
- W4312212210 cites W2285239529 @default.
- W4312212210 cites W2297560509 @default.
- W4312212210 cites W2322796880 @default.
- W4312212210 cites W2334483166 @default.
- W4312212210 cites W2336040088 @default.
- W4312212210 cites W2400228640 @default.
- W4312212210 cites W2558999090 @default.
- W4312212210 cites W2578119541 @default.
- W4312212210 cites W2609509800 @default.
- W4312212210 cites W2748954813 @default.
- W4312212210 cites W2791590043 @default.
- W4312212210 cites W2796419445 @default.
- W4312212210 cites W2884323962 @default.
- W4312212210 cites W2890206141 @default.
- W4312212210 cites W2892983507 @default.
- W4312212210 cites W2912627248 @default.
- W4312212210 cites W3045915953 @default.
- W4312212210 cites W3102069895 @default.
- W4312212210 cites W3104537585 @default.
- W4312212210 cites W3132447912 @default.
- W4312212210 cites W3167019654 @default.
- W4312212210 cites W3172303648 @default.
- W4312212210 cites W3174224323 @default.
- W4312212210 cites W3182055317 @default.
- W4312212210 cites W3201539868 @default.
- W4312212210 cites W4200065833 @default.
- W4312212210 doi "https://doi.org/10.3390/molecules27249041" @default.
- W4312212210 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36558174" @default.
- W4312212210 hasPublicationYear "2022" @default.
- W4312212210 type Work @default.
- W4312212210 citedByCount "4" @default.
- W4312212210 countsByYear W43122122102023 @default.
- W4312212210 crossrefType "journal-article" @default.
- W4312212210 hasAuthorship W4312212210A5040798675 @default.
- W4312212210 hasAuthorship W4312212210A5090707029 @default.
- W4312212210 hasBestOaLocation W43122122101 @default.
- W4312212210 hasConcept C103697762 @default.
- W4312212210 hasConcept C104317684 @default.
- W4312212210 hasConcept C159110408 @default.
- W4312212210 hasConcept C185592680 @default.
- W4312212210 hasConcept C2775905019 @default.
- W4312212210 hasConcept C41008148 @default.
- W4312212210 hasConcept C41685203 @default.
- W4312212210 hasConcept C55493867 @default.
- W4312212210 hasConcept C60644358 @default.
- W4312212210 hasConcept C70721500 @default.
- W4312212210 hasConcept C71924100 @default.
- W4312212210 hasConcept C74187038 @default.
- W4312212210 hasConcept C77319485 @default.
- W4312212210 hasConcept C86803240 @default.
- W4312212210 hasConceptScore W4312212210C103697762 @default.
- W4312212210 hasConceptScore W4312212210C104317684 @default.
- W4312212210 hasConceptScore W4312212210C159110408 @default.
- W4312212210 hasConceptScore W4312212210C185592680 @default.