Matches in SemOpenAlex for { <https://semopenalex.org/work/W2556612343> ?p ?o ?g. }
Showing items 1 to 61 of
61
with 100 items per page.
- W2556612343 abstract "Bcl-2 is the founding protein of Bcl-2 family and it is one of the inner mitochondrial membrane protein which acts as inhibitor of apoptosis, prolong cell survivals and regulate cell death negatively. Bcl-2 has been reported by previous study that it has significant percentage to be presented in many cancer cases. Classes of small molecules have been used successfully to targets Bcl-2 and in order to improve the biological activities of these anti- Bcl-2 agents various QSAR methods have been employed. In this study, an advanced method in computational drug design Group-based Quantity Structural Activity Relationship (G- QSAR) were performed using V-LIFE® on dataset of non-congeneric compounds with binding activity (IC50 range 0.003 to 400μM) available in BindingDatabase from various literatures to generate potential Bcl-2 inhibitors. The compounds were filtered based on the size which is less than 500Da where training and test set were generated using sphere exclusion approach. Simulated annealing method was used for variables selection and 616 two dimensional descriptors were calculated. Multiple regression model building was used and the best model obtained has the value of r2: 0.8345, q2: 0.7455, predictive r2: 0.8164 and best rand r2: 0.2181 which then used to generate new compounds candidates virtually. Newly generated compounds were analysed through activity predictions and docking into the available Bcl-2 crystal structures from PDB using Glide® and Prime®. All results would be presented and discussed." @default.
- W2556612343 created "2016-11-30" @default.
- W2556612343 creator A5002865905 @default.
- W2556612343 creator A5026041517 @default.
- W2556612343 creator A5044201008 @default.
- W2556612343 date "2013-01-01" @default.
- W2556612343 modified "2023-09-23" @default.
- W2556612343 title "Group-based quantitative structure-activity relationship (G-QSAR) analysis and molecular docking of B-cell lymphoma two (BCL-2) inhibitors" @default.
- W2556612343 hasPublicationYear "2013" @default.
- W2556612343 type Work @default.
- W2556612343 sameAs 2556612343 @default.
- W2556612343 citedByCount "0" @default.
- W2556612343 crossrefType "journal-article" @default.
- W2556612343 hasAuthorship W2556612343A5002865905 @default.
- W2556612343 hasAuthorship W2556612343A5026041517 @default.
- W2556612343 hasAuthorship W2556612343A5044201008 @default.
- W2556612343 hasConcept C159110408 @default.
- W2556612343 hasConcept C164126121 @default.
- W2556612343 hasConcept C185592680 @default.
- W2556612343 hasConcept C41685203 @default.
- W2556612343 hasConcept C65556437 @default.
- W2556612343 hasConcept C70721500 @default.
- W2556612343 hasConcept C71240020 @default.
- W2556612343 hasConcept C71924100 @default.
- W2556612343 hasConcept C86803240 @default.
- W2556612343 hasConceptScore W2556612343C159110408 @default.
- W2556612343 hasConceptScore W2556612343C164126121 @default.
- W2556612343 hasConceptScore W2556612343C185592680 @default.
- W2556612343 hasConceptScore W2556612343C41685203 @default.
- W2556612343 hasConceptScore W2556612343C65556437 @default.
- W2556612343 hasConceptScore W2556612343C70721500 @default.
- W2556612343 hasConceptScore W2556612343C71240020 @default.
- W2556612343 hasConceptScore W2556612343C71924100 @default.
- W2556612343 hasConceptScore W2556612343C86803240 @default.
- W2556612343 hasLocation W25566123431 @default.
- W2556612343 hasOpenAccess W2556612343 @default.
- W2556612343 hasPrimaryLocation W25566123431 @default.
- W2556612343 hasRelatedWork W2019124374 @default.
- W2556612343 hasRelatedWork W2094018754 @default.
- W2556612343 hasRelatedWork W2147185219 @default.
- W2556612343 hasRelatedWork W2161314809 @default.
- W2556612343 hasRelatedWork W2186928020 @default.
- W2556612343 hasRelatedWork W2283157976 @default.
- W2556612343 hasRelatedWork W2286602049 @default.
- W2556612343 hasRelatedWork W2523518651 @default.
- W2556612343 hasRelatedWork W2790916657 @default.
- W2556612343 hasRelatedWork W2907009213 @default.
- W2556612343 hasRelatedWork W2909219231 @default.
- W2556612343 hasRelatedWork W2951899294 @default.
- W2556612343 hasRelatedWork W2953320480 @default.
- W2556612343 hasRelatedWork W2994073225 @default.
- W2556612343 hasRelatedWork W3009341801 @default.
- W2556612343 hasRelatedWork W3013960002 @default.
- W2556612343 hasRelatedWork W3015020872 @default.
- W2556612343 hasRelatedWork W3131124621 @default.
- W2556612343 hasRelatedWork W97090594 @default.
- W2556612343 hasRelatedWork W3127251579 @default.
- W2556612343 isParatext "false" @default.
- W2556612343 isRetracted "false" @default.
- W2556612343 magId "2556612343" @default.
- W2556612343 workType "article" @default.