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- Katchalski-Katzir_algorithm abstract "The Katchalski-Katzir algorithm is an algorithm for docking of rigid molecules, developed by Ephraim Katchalski/Katzir.It is a purely geometric algorithm, but some extensions of it also implement electrostatics.The algorithm's first step is mapping the molecules onto grids, with each point of a grid being marked as either: outside the molecule on the molecule's surface inside the moleculeThe algorithm increases the surface contact and minimizes volume overlap. It is straightforward to compute such a score for a single alignment, but there are too many possible ways to align the molecules to simply iterate over them all.To compute the scores for many alignments efficiently, Fast Fourier Transform (FFT) is applied to both grids. Having the grids in FFT form lets the scoring to be computed for many different alignments very quickly.The Katchalski-Katzir algorithm is a fast but rather limited algorithm. It is usually used to quickly filter out the obviously wrong candidate structures. A structure may have good Katchalski-Katzir score (that is, fits well geometrically), but be a very bad fit overall, for example due to unfavourable electrostatic interactions or hydrophobic and hydrophilic groups facing each other. This is not a serious problem, as such structures can be filtered out later. A bigger issue is when a favourable structure is rejected by the algorithm. Some cases where this may happen include bad geometric fit being overcome by very strong attractive forces, or where the shape of the target changes because of the interactions (induced fit).A program that implements the Katchalski-Katzir algorithm is FTDock.".
- Katchalski-Katzir_algorithm wikiPageExternalLink docking.
- Katchalski-Katzir_algorithm wikiPageID "5198590".
- Katchalski-Katzir_algorithm wikiPageLength "2317".
- Katchalski-Katzir_algorithm wikiPageOutDegree "11".
- Katchalski-Katzir_algorithm wikiPageRevisionID "458700754".
- Katchalski-Katzir_algorithm wikiPageWikiLink Category:Computational_chemistry.
- Katchalski-Katzir_algorithm wikiPageWikiLink Category:Molecular_modelling.
- Katchalski-Katzir_algorithm wikiPageWikiLink Convolution_theorem.
- Katchalski-Katzir_algorithm wikiPageWikiLink Docking_(molecular).
- Katchalski-Katzir_algorithm wikiPageWikiLink Electrostatics.
- Katchalski-Katzir_algorithm wikiPageWikiLink Enzyme_catalysis.
- Katchalski-Katzir_algorithm wikiPageWikiLink Ephraim_Katzir.
- Katchalski-Katzir_algorithm wikiPageWikiLink Fast_Fourier_transform.
- Katchalski-Katzir_algorithm wikiPageWikiLink Hydrophile.
- Katchalski-Katzir_algorithm wikiPageWikiLink Hydrophobe.
- Katchalski-Katzir_algorithm wikiPageWikiLink Molecular_modelling.
- Katchalski-Katzir_algorithm wikiPageWikiLinkText "Katchalski-Katzir algorithm".
- Katchalski-Katzir_algorithm wikiPageWikiLinkText "Katchalski-Katzir".
- Katchalski-Katzir_algorithm wikiPageUsesTemplate Template:Reflist.
- Katchalski-Katzir_algorithm subject Category:Computational_chemistry.
- Katchalski-Katzir_algorithm subject Category:Molecular_modelling.
- Katchalski-Katzir_algorithm hypernym Algorithm.
- Katchalski-Katzir_algorithm type Software.
- Katchalski-Katzir_algorithm type Physic.
- Katchalski-Katzir_algorithm comment "The Katchalski-Katzir algorithm is an algorithm for docking of rigid molecules, developed by Ephraim Katchalski/Katzir.It is a purely geometric algorithm, but some extensions of it also implement electrostatics.The algorithm's first step is mapping the molecules onto grids, with each point of a grid being marked as either: outside the molecule on the molecule's surface inside the moleculeThe algorithm increases the surface contact and minimizes volume overlap.".
- Katchalski-Katzir_algorithm label "Katchalski-Katzir algorithm".
- Katchalski-Katzir_algorithm sameAs Q6375302.
- Katchalski-Katzir_algorithm sameAs m.0d7f6n.
- Katchalski-Katzir_algorithm sameAs Q6375302.
- Katchalski-Katzir_algorithm wasDerivedFrom Katchalski-Katzir_algorithm?oldid=458700754.
- Katchalski-Katzir_algorithm isPrimaryTopicOf Katchalski-Katzir_algorithm.