. . "Z(AV0Z40550506)" . "378376" . "RIV/61388963:_____/08:00315423!RIV09-AV0-61388963" . "Virtu\u00E1ln\u00ED testov\u00E1n\u00ED l\u00E9\u010Div se stalo d\u016Fle\u017Eit\u00FDm n\u00E1strojem pro racion\u00E1ln\u00ED n\u00E1vrh l\u00E9\u010Div. Nicm\u00E9n\u011B jeho pou\u017Eit\u00ED je limitov\u00E1no p\u0159esnou sk\u00F3rovac\u00ED funkc\u00ED. V p\u0159edkl\u00E1dan\u00E9 studii prezentujeme novou funkci, MedusaScore, k ur\u010Den\u00ED affinity protein-ligand. MedusaScore je zalo\u017Eena na principu fyzik\u00E1ln\u011B modelovan\u00E9 interakce kter\u00E1 zahruje van der Waalsovsk\u00E9, solvata\u010Dn\u00ED a elektrostatick\u00E9 p\u0159\u00EDsp\u011Bvky."@cs . . "[816193797264]" . "MedusaScore: P\u0159esn\u00E1 sk\u00F3rovac\u00ED funkce na b\u00E1zi empirick\u00E9ho potenci\u00E1lu pro virtu\u00E1ln\u00ED n\u00E1vrh l\u00E9\u010Div"@cs . "000258697400010" . "8" . . . "free-energy calculation; protein-ligand complex; binding-affinity; flexible docking; molecular recognition"@en . . "Virtual screening is becoming an important tool for drug discovery. However, the application of virtual screening has been limited by the lack of accurate scoring functions. Here, we present a novel scoring function, MedusaScore, for evaluating protein-ligand binding. MedusaScore is based on models of physical interactions that include van der Waals, solvation, and hydrogen bonding energies. To ensure the best transferability of the scoring function, we do not use any protein-ligand experimental data for parameter training." . . "Dokholyan, N. V." . . "MedusaScore: An accurate force field-based scoring function for virtual drug screening" . "Journal of Chemical Information and Modeling" . "48" . . "MedusaScore: An accurate force field-based scoring function for virtual drug screening"@en . . "Virtual screening is becoming an important tool for drug discovery. However, the application of virtual screening has been limited by the lack of accurate scoring functions. Here, we present a novel scoring function, MedusaScore, for evaluating protein-ligand binding. MedusaScore is based on models of physical interactions that include van der Waals, solvation, and hydrogen bonding energies. To ensure the best transferability of the scoring function, we do not use any protein-ligand experimental data for parameter training."@en . "7"^^ . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "MedusaScore: An accurate force field-based scoring function for virtual drug screening"@en . . "Bendov\u00E1, Lada" . "2"^^ . "Yin, S." . . "Vondr\u00E1\u0161ek, Ji\u0159\u00ED" . "4"^^ . . . . . "MedusaScore: P\u0159esn\u00E1 sk\u00F3rovac\u00ED funkce na b\u00E1zi empirick\u00E9ho potenci\u00E1lu pro virtu\u00E1ln\u00ED n\u00E1vrh l\u00E9\u010Div"@cs . "MedusaScore: An accurate force field-based scoring function for virtual drug screening" . . "1549-9596" . "RIV/61388963:_____/08:00315423" .