Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119772" target="_blank" >RIV/61989592:15310/11:33119772 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00360708
Result on the web
<a href="http://dx.doi.org/10.1007/s10822-011-9413-5" target="_blank" >http://dx.doi.org/10.1007/s10822-011-9413-5</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10822-011-9413-5" target="_blank" >10.1007/s10822-011-9413-5</a>

Result language
angličtina
Original language name
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors
Original language description
Abstract A semiempirical quantum mechanical PM6-DH2 method accurately covering the dispersion interaction and H-bonding was used to score fifteen structurally diverse CDK2 inhibitors. The geometries of all the complexes were taken from the X-ray structures and were reoptimised by the PM6-DH2 method in continuum water. The total scoring function was constructed as an estimate of the binding free energy, i.e., as a sum of the interaction enthalpy, interaction entropy and the corrections for the inhibitordesolvation and deformation energies. The applied scoring function contains a clear thermodynamical terms and does not involve any adjustable empirical parameter. The best correlations with the experimental inhibition constants (ln Ki) were found for bare interaction enthalpy (r2 = 0.87) and interaction enthalpy corrected for ligand desolvation and deformation energies (r2 = 0.77); when the entropic term was considered, however, the correlation becomes worse but still acceptable.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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