Cargando…
A Hybrid Docking and Machine Learning Approach to Enhance the Performance of Virtual Screening Carried out on Protein–Protein Interfaces
The modulation of protein–protein interactions (PPIs) by small chemical compounds is challenging. PPIs play a critical role in most cellular processes and are involved in numerous disease pathways. As such, novel strategies that assist the design of PPI inhibitors are of major importance. We previou...
Autores principales: | Singh, Natesh, Villoutreix, Bruno O. |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9694378/ https://www.ncbi.nlm.nih.gov/pubmed/36430841 http://dx.doi.org/10.3390/ijms232214364 |
Ejemplares similares
-
Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace
por: Singh, Natesh, et al.
Publicado: (2020) -
Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABA(A) Receptor by Molecular Modeling
por: Singh, Natesh, et al.
Publicado: (2020) -
MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening
por: Sauton, Nicolas, et al.
Publicado: (2008) -
Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)
por: Singh, Natesh, et al.
Publicado: (2019) -
ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance
por: Fan, Ningning, et al.
Publicado: (2019)