Matches in SemOpenAlex for { <https://semopenalex.org/work/W247352019> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W247352019 abstract "Motivation. A set of thirty–four 1,5–diaryl pyrazoles having selective COX–2 inhibitory activity were analyzed using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). One of the important steps in CoMFA is the derivation of active conformation and alignment of molecules. The success of CoMFA depends on the relative positioning of the ligands in the fixed lattice, prior to generation of the 3–D descriptors. Thus, we performed two different alignments such as as_is database alignment (the as_is option in the database alignment is used to align molecules to the template without changing the orientation) and the alignment based on FlexX docking. The first method is based solely on the selection of ligand atoms and the second method involves protein based docking and use of the docked conformations. Method. CoMFA is one of the popular 3–D QSAR methods that relate the biological activity of a series of molecules with steric and electrostatic fields sampled at grid points defining a large 3–D box around the molecule. CoMSIA is a recently introduced 3–D QSAR method that includes additional parameters such as hydrophobicity, hydrogen bond donor and hydrogen bond acceptor properties along with steric and electrostatic fields. FlexX is one of the fast flexible docking methods that uses an incremental construction algorithm to place ligands into an active site. The scoring function (empirical binding free energy) of the FlexX is used to estimate the free binding energy of the protein–ligand complex. Results. Compared to the alignment method involving the docked conformations, the atom–based alignment produced better CoMFA and CoMSIA results. Under the atom–based alignment, CoMFA produced a model (r 2 cv" @default.
- W247352019 created "2016-06-24" @default.
- W247352019 creator A5030863724 @default.
- W247352019 creator A5047178361 @default.
- W247352019 creator A5053910219 @default.
- W247352019 date "2005-01-01" @default.
- W247352019 modified "2023-09-25" @default.
- W247352019 title "Importance of Alignment in Developing 3-D QSAR Models of 1,5-Diaryl Pyrazoles for the Prediction of COX-2 Inhibitory Activity #" @default.
- W247352019 cites W1532758368 @default.
- W247352019 cites W1946182096 @default.
- W247352019 cites W1974614037 @default.
- W247352019 cites W1976026297 @default.
- W247352019 cites W1976328813 @default.
- W247352019 cites W1982273085 @default.
- W247352019 cites W2015875329 @default.
- W247352019 cites W2016890469 @default.
- W247352019 cites W2026610312 @default.
- W247352019 cites W2030850720 @default.
- W247352019 cites W2033498682 @default.
- W247352019 cites W2046566976 @default.
- W247352019 cites W2057213963 @default.
- W247352019 cites W2072259978 @default.
- W247352019 cites W2078736915 @default.
- W247352019 cites W2086037653 @default.
- W247352019 cites W2103233013 @default.
- W247352019 cites W2105318758 @default.
- W247352019 cites W2114779636 @default.
- W247352019 cites W2436715910 @default.
- W247352019 cites W2164165673 @default.
- W247352019 hasPublicationYear "2005" @default.
- W247352019 type Work @default.
- W247352019 sameAs 247352019 @default.
- W247352019 citedByCount "3" @default.
- W247352019 crossrefType "journal-article" @default.
- W247352019 hasAuthorship W247352019A5030863724 @default.
- W247352019 hasAuthorship W247352019A5047178361 @default.
- W247352019 hasAuthorship W247352019A5053910219 @default.
- W247352019 hasConcept C107824862 @default.
- W247352019 hasConcept C10803110 @default.
- W247352019 hasConcept C112887158 @default.
- W247352019 hasConcept C147597530 @default.
- W247352019 hasConcept C154945302 @default.
- W247352019 hasConcept C159110408 @default.
- W247352019 hasConcept C164126121 @default.
- W247352019 hasConcept C178790620 @default.
- W247352019 hasConcept C185592680 @default.
- W247352019 hasConcept C201194858 @default.
- W247352019 hasConcept C32909587 @default.
- W247352019 hasConcept C41008148 @default.
- W247352019 hasConcept C41685203 @default.
- W247352019 hasConcept C44695244 @default.
- W247352019 hasConcept C55493867 @default.
- W247352019 hasConcept C71240020 @default.
- W247352019 hasConcept C71924100 @default.
- W247352019 hasConceptScore W247352019C107824862 @default.
- W247352019 hasConceptScore W247352019C10803110 @default.
- W247352019 hasConceptScore W247352019C112887158 @default.
- W247352019 hasConceptScore W247352019C147597530 @default.
- W247352019 hasConceptScore W247352019C154945302 @default.
- W247352019 hasConceptScore W247352019C159110408 @default.
- W247352019 hasConceptScore W247352019C164126121 @default.
- W247352019 hasConceptScore W247352019C178790620 @default.
- W247352019 hasConceptScore W247352019C185592680 @default.
- W247352019 hasConceptScore W247352019C201194858 @default.
- W247352019 hasConceptScore W247352019C32909587 @default.
- W247352019 hasConceptScore W247352019C41008148 @default.
- W247352019 hasConceptScore W247352019C41685203 @default.
- W247352019 hasConceptScore W247352019C44695244 @default.
- W247352019 hasConceptScore W247352019C55493867 @default.
- W247352019 hasConceptScore W247352019C71240020 @default.
- W247352019 hasConceptScore W247352019C71924100 @default.
- W247352019 hasLocation W2473520191 @default.
- W247352019 hasOpenAccess W247352019 @default.
- W247352019 hasPrimaryLocation W2473520191 @default.
- W247352019 hasRelatedWork W1566076467 @default.
- W247352019 hasRelatedWork W1593266894 @default.
- W247352019 hasRelatedWork W1973580557 @default.
- W247352019 hasRelatedWork W1976405228 @default.
- W247352019 hasRelatedWork W1976748778 @default.
- W247352019 hasRelatedWork W1991414933 @default.
- W247352019 hasRelatedWork W2003356525 @default.
- W247352019 hasRelatedWork W2028224994 @default.
- W247352019 hasRelatedWork W2035642189 @default.
- W247352019 hasRelatedWork W2044727673 @default.
- W247352019 hasRelatedWork W2063684507 @default.
- W247352019 hasRelatedWork W2076046688 @default.
- W247352019 hasRelatedWork W2095691435 @default.
- W247352019 hasRelatedWork W2115647663 @default.
- W247352019 hasRelatedWork W2117254509 @default.
- W247352019 hasRelatedWork W2160795665 @default.
- W247352019 hasRelatedWork W256182320 @default.
- W247352019 hasRelatedWork W2578119541 @default.
- W247352019 hasRelatedWork W764040361 @default.
- W247352019 hasRelatedWork W2059820015 @default.
- W247352019 isParatext "false" @default.
- W247352019 isRetracted "false" @default.
- W247352019 magId "247352019" @default.
- W247352019 workType "article" @default.