FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004408850> ?p ?o ?g. }

• W2004408850 endingPage "2097" @default.
• W2004408850 startingPage "2089" @default.
• W2004408850 abstract "It is well-known that the structure-based design approach has had a measurable impact on the drug discovery process in identifying novel and efficacious therapeutic agents for a variety of disease targets. The de novo design approach has inherent potential to generate novel molecules that best fit into a protein binding site when compared to all of the computational methods applied to structure-based design. In its initial attempts, this approach did not achieve much success due to technical hurdles. More recently, the algorithmic advancements in the methodologies and clever strategies developed to design drug-like molecules have improved the success rate. We describe a state-of-the-art structure-based design technology called Contour and provide details of the algorithmic enhancements we have implemented. Contour was designed to create novel drug-like molecules by assembling synthetically viable fragments in the protein binding site using a high-resolution crystal structure of the protein. The technology consists of a sophisticated growth algorithm and a novel scoring function based on a directional model. The growth algorithm generates molecules by dynamically selecting only those fragments from the fragment library that are complementary to the binding site, and assembling them by sampling the conformational space for each attached fragment. The scoring function embodying the essential elements of the binding interactions aids in the rank ordering of grown molecules and helps identify those that have high probability of exhibiting activity against the protein target of interest. The application of Contour to identify inhibitors against human renin enzyme eventually leading to the clinical candidate VTP-27,999 will be discussed here." @default.
• W2004408850 created "2016-06-24" @default.
• W2004408850 creator A5020621313 @default.
• W2004408850 creator A5027450286 @default.
• W2004408850 creator A5030919384 @default.
• W2004408850 creator A5045468943 @default.
• W2004408850 creator A5058284622 @default.
• W2004408850 creator A5069974203 @default.
• W2004408850 creator A5086437630 @default.
• W2004408850 creator A5091673414 @default.
• W2004408850 date "2012-07-25" @default.
• W2004408850 modified "2023-09-24" @default.
• W2004408850 title "Structure-Based Design Technology Contour and Its Application to the Design of Renin Inhibitors" @default.
• W2004408850 cites W1490181682 @default.
• W2004408850 cites W1531401772 @default.
• W2004408850 cites W1598156689 @default.
• W2004408850 cites W1607713792 @default.
• W2004408850 cites W1966543998 @default.
• W2004408850 cites W1993004966 @default.
• W2004408850 cites W1994859764 @default.
• W2004408850 cites W1995089537 @default.
• W2004408850 cites W1997388207 @default.
• W2004408850 cites W2005671628 @default.
• W2004408850 cites W2011230643 @default.
• W2004408850 cites W2019228643 @default.
• W2004408850 cites W2032842297 @default.
• W2004408850 cites W2066620494 @default.
• W2004408850 cites W2074713052 @default.
• W2004408850 cites W2083919220 @default.
• W2004408850 cites W2093774213 @default.
• W2004408850 cites W2107005517 @default.
• W2004408850 cites W2122199548 @default.
• W2004408850 cites W2130479394 @default.
• W2004408850 cites W2143419487 @default.
• W2004408850 cites W2171787690 @default.
• W2004408850 cites W2176516200 @default.
• W2004408850 cites W2952663663 @default.
• W2004408850 cites W4253388444 @default.
• W2004408850 cites W625776585 @default.
• W2004408850 doi "https://doi.org/10.1021/ci200605k" @default.
• W2004408850 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22805048" @default.
• W2004408850 hasPublicationYear "2012" @default.
• W2004408850 type Work @default.
• W2004408850 sameAs 2004408850 @default.
• W2004408850 citedByCount "14" @default.
• W2004408850 countsByYear W20044088502013 @default.
• W2004408850 countsByYear W20044088502014 @default.
• W2004408850 countsByYear W20044088502015 @default.
• W2004408850 countsByYear W20044088502016 @default.
• W2004408850 countsByYear W20044088502019 @default.
• W2004408850 countsByYear W20044088502020 @default.
• W2004408850 crossrefType "journal-article" @default.
• W2004408850 hasAuthorship W2004408850A5020621313 @default.
• W2004408850 hasAuthorship W2004408850A5027450286 @default.
• W2004408850 hasAuthorship W2004408850A5030919384 @default.
• W2004408850 hasAuthorship W2004408850A5045468943 @default.
• W2004408850 hasAuthorship W2004408850A5058284622 @default.
• W2004408850 hasAuthorship W2004408850A5069974203 @default.
• W2004408850 hasAuthorship W2004408850A5086437630 @default.
• W2004408850 hasAuthorship W2004408850A5091673414 @default.
• W2004408850 hasConcept C103697762 @default.
• W2004408850 hasConcept C11413529 @default.
• W2004408850 hasConcept C14036430 @default.
• W2004408850 hasConcept C152769699 @default.
• W2004408850 hasConcept C154945302 @default.
• W2004408850 hasConcept C161624437 @default.
• W2004408850 hasConcept C185592680 @default.
• W2004408850 hasConcept C2776235265 @default.
• W2004408850 hasConcept C41008148 @default.
• W2004408850 hasConcept C47701112 @default.
• W2004408850 hasConcept C55493867 @default.
• W2004408850 hasConcept C60644358 @default.
• W2004408850 hasConcept C70721500 @default.
• W2004408850 hasConcept C74187038 @default.
• W2004408850 hasConcept C78458016 @default.
• W2004408850 hasConcept C86803240 @default.
• W2004408850 hasConcept C99726746 @default.
• W2004408850 hasConceptScore W2004408850C103697762 @default.
• W2004408850 hasConceptScore W2004408850C11413529 @default.
• W2004408850 hasConceptScore W2004408850C14036430 @default.
• W2004408850 hasConceptScore W2004408850C152769699 @default.
• W2004408850 hasConceptScore W2004408850C154945302 @default.
• W2004408850 hasConceptScore W2004408850C161624437 @default.
• W2004408850 hasConceptScore W2004408850C185592680 @default.
• W2004408850 hasConceptScore W2004408850C2776235265 @default.
• W2004408850 hasConceptScore W2004408850C41008148 @default.
• W2004408850 hasConceptScore W2004408850C47701112 @default.
• W2004408850 hasConceptScore W2004408850C55493867 @default.
• W2004408850 hasConceptScore W2004408850C60644358 @default.
• W2004408850 hasConceptScore W2004408850C70721500 @default.
• W2004408850 hasConceptScore W2004408850C74187038 @default.
• W2004408850 hasConceptScore W2004408850C78458016 @default.
• W2004408850 hasConceptScore W2004408850C86803240 @default.
• W2004408850 hasConceptScore W2004408850C99726746 @default.
• W2004408850 hasIssue "8" @default.
• W2004408850 hasLocation W20044088501 @default.
• W2004408850 hasLocation W20044088502 @default.
• W2004408850 hasOpenAccess W2004408850 @default.

• next