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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)
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)
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)
skos:notation
  • RIV/61388963:_____/08:00315423!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 8
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 378376
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/08:00315423
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • free-energy calculation; protein-ligand complex; binding-affinity; flexible docking; molecular recognition (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [816193797264]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Information and Modeling
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 48
http://linked.open...iv/tvurceVysledku
  • Vondrášek, Jiří
  • Bendová, Lada
  • Dokholyan, N. V.
  • Yin, S.
http://linked.open...ain/vavai/riv/wos
  • 000258697400010
http://linked.open...n/vavai/riv/zamer
issn
  • 1549-9596
number of pages
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