ClassyPose: A Machine‐Learning Classification Model for Ligand Pose Selection Applied to Virtual Screening in Drug Discovery

ClassyPose: A Machine‐Learning Classification Model for Ligand Pose Selection Applied to Virtual Screening in Drug Discovery

Determining the target‐bound conformation of a drug‐like molecule is a crucial step in drug design, as it affects the outcome of virtual screening (VS), and paves the way for hit‐to‐lead and lead optimization. While most docking programs usually manage to produce at least a near‐native pose for a bi...

Full description

Saved in:
Bibliographic Details
Main Authors: Viet‐Khoa Tran‐Nguyen, Anne‐Claude Camproux, Olivier Taboureau
Format: Article
Language:English
Published: Wiley 2024-12-01
Series:Advanced Intelligent Systems
Subjects:
good pose probability
machine‐learning
PLEC fingerprints
pose classification
pose selection
support vector machine
Online Access:https://doi.org/10.1002/aisy.202400238
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

https://doi.org/10.1002/aisy.202400238

Similar Items