Geometric filters for protein–ligand complexes based on phenomenological molecular models

Geometric filters for protein–ligand complexes based on phenomenological molecular models

Molecular docking is a widely used method of computer-aided drug design capable of accurate prediction of protein-ligand complex conformations. However, scoring functions used to estimate free energy of binding still lack accuracy.

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Biopolimery i kletka 2013, Vol.29 (5), p.418-423
Hauptverfasser: Sudakov, O. O., Balinskyi, O. M., Platonov, M. O., Kovalskyy, D. B.
Format: Artikel
Sprache:eng
Schlagworte:
Drug development
Free energy
Ligands
Molecular modelling
Qualitative research
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Molecular docking is a widely used method of computer-aided drug design capable of accurate prediction of protein-ligand complex conformations. However, scoring functions used to estimate free energy of binding still lack accuracy.
ISSN:0233-7657
1993-6842
DOI:10.7124/bc.000833