J Chem Inf Model - An integrated virtual screening approach for VEGFR-2 inhibitors.

Tópicos

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Resumo

In recent years, various virtual screening (VS) tools have been developed, and many successful screening campaigns have been showcased. However, whether by conventional molecular docking or pharmacophore screening, the selection of virtual hits is based on the ranking of compounds by scoring functions or fit values, which remains the bottleneck of VS due to insufficient accuracy. As the limitations of individual methods persist, a comprehensive comparison and integration of different methods may provide insights into selecting suitable methods for VS. Here, we evaluated the performance of molecular docking, fingerprint-based 2D similarity and multicomplex pharmacophore in an individual and a combined manner, through a retrospective VS study on VEGFR-2 inhibitors. An integrated two-layer workflow was developed and validated through VS of VEGFR-2 inhibitors against the DUD-E database, which demonstrated improved VS performance through a ligand-based method ECFP_4, followed by molecular docking, and then a strict multicomplex pharmacophore. Through a retrospective comparison with six published papers, this integrated approach outperformed 43 out of 45 methods, indicating a great effectiveness. This kind of integrated VS approach can be extended to other targets for the screening and discovery of inhibitors.

Resumo Limpo

recent year various virtual screen vs tool develop mani success screen campaign showcas howev whether convent molecular dock pharmacophor screen select virtual hit base rank compound score function fit valu remain bottleneck vs due insuffici accuraci limit individu method persist comprehens comparison integr differ method may provid insight select suitabl method vs evalu perform molecular dock fingerprintbas d similar multicomplex pharmacophor individu combin manner retrospect vs studi vegfr inhibitor integr twolay workflow develop valid vs vegfr inhibitor dude databas demonstr improv vs perform ligandbas method ecfp follow molecular dock strict multicomplex pharmacophor retrospect comparison six publish paper integr approach outperform method indic great effect kind integr vs approach can extend target screen discoveri inhibitor

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