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Description
| - 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.
- 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)
- Virtuální testování léčiv se stalo důležitým nástrojem pro racionální návrh léčiv. Nicméně jeho použití je limitováno přesnou skórovací funkcí. V předkládané studii prezentujeme novou funkci, MedusaScore, k určení affinity protein-ligand. MedusaScore je založena na principu fyzikálně modelované interakce která zahruje van der Waalsovské, solvatační a elektrostatické příspěvky. (cs)
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Title
| - MedusaScore: An accurate force field-based scoring function for virtual drug screening
- MedusaScore: Přesná skórovací funkce na bázi empirického potenciálu pro virtuální návrh léčiv (cs)
- MedusaScore: An accurate force field-based scoring function for virtual drug screening (en)
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skos:prefLabel
| - MedusaScore: An accurate force field-based scoring function for virtual drug screening
- MedusaScore: Přesná skórovací funkce na bázi empirického potenciálu pro virtuální návrh léčiv (cs)
- MedusaScore: An accurate force field-based scoring function for virtual drug screening (en)
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skos:notation
| - RIV/61388963:_____/08:00315423!RIV09-AV0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/08:00315423
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - free-energy calculation; protein-ligand complex; binding-affinity; flexible docking; molecular recognition (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Chemical Information and Modeling
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Vondrášek, Jiří
- Bendová, Lada
- Dokholyan, N. V.
- Yin, S.
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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