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Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors
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SYSNO ASEP 0360708 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors Tvůrce(i) Dobeš, Petr (UOCHB-X)
Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Řezáč, Jan (UOCHB-X) RID, ORCID
Otyepka, M. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 5 Zdroj.dok. Journal of Computer-Aided Molecular Design - ISSN 0920-654X
Roč. 25, č. 3 (2011), s. 223-235Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova CDK2 ; semiempirical quantum mechanical method PM6-DH2 ; drug design Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GAP208/11/0295 GA ČR - Grantová agentura ČR CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000288179000005 DOI 10.1007/s10822-011-9413-5 Anotace 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 inhibitor desolvation 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2012
Počet záznamů: 1