About: In silico drug design based on advanced semiempirical quantum mechanical methods accurately describing noncovalent interactions     Goto   Sponge   NotDistinct   Permalink

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  • Virtual screening by molecular docking is a widely used strategy in rational drug design. The binding affinity is estimated by a scoring function which accurately describes protein-ligand binding. We introduce a reliable re-scoring scheme of docked complexes based on an advanced semiempirical quantum mechanical PM6-DH2 method (with corrections for dispersion and hydrogen bonds) yielding accurate results for various types of noncovalent interactions. The total score is constructed as the sum of the interaction enthalpy, interaction entropy, sum of deformation energy and the desolvation  free energy of the ligand and protein. Main advantage of the procedure is the fact that knowledge of any empirical parameter either for individual component of the total score or for individual protein...ligand complex is not required. This re-scoring method will be first verified toward challenging systems like the HIV-1 protease or CDK2 kinase with a set of ligands for which experimental data are availbale. Finally, the technique will be used for rational drug discovery and de novo ligand design. (en)
  • Vyvinutí rychlé a přesné metody pro počítačové návrhy nových léků na základě semiempirické kvantově chemické metody PM6-DH2 správně popisující různé typy nekovalentních interakcí. Kromě interakční entalpie a entropie, je zahrnuta též deformační a solvatační volná energie ligandu i receptoru.
Title
  • In silico drug design based on advanced semiempirical quantum mechanical methods accurately describing noncovalent interactions (en)
  • Počítačové návrhy léků založené na pokročilých semiempirických kvantově chemických metodách přesně popisujících nekovalentní interakce
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  • GAP208/11/0295
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  • Počítačové návrhy léků, semiempirický kvantově mechanický Hamiltonián PM6, nekovalentní interakce (en)
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  • Počítačové návrhy léků
  • semiempirický kvantově mechanický Hamiltonián PM6
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