Knowledge-based fragment binding prediction.
Target-based drug discovery must assess many drug-like compounds for potential activity. Focusing on low-molecular-weight compounds (fragments) can dramatically reduce the chemical search space. However, approaches for determining protein-fragment interactions have limitations. Experimental assays a...
Saved in:
| Main Authors: | Grace W Tang, Russ B Altman |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Public Library of Science (PLoS)
2014-04-01
|
| Series: | PLoS Computational Biology |
| Online Access: | https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003589&type=printable |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
-
Binding-site assessment by virtual fragment screening.
by: Niu Huang, et al.
Published: (2010-04-01) -
Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations
by: Christopher Vorreiter, et al.
Published: (2025-01-01) -
Fragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2.
by: M Cris Silva-Santisteban, et al.
Published: (2013-01-01) -
Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology
by: Matteo P. Ferla, et al.
Published: (2025-01-01) -
Bibliometrics Analysis and Knowledge Mapping of Fragment-Based Drug Design Research: Trends from 2015 to 2024
by: He C, et al.
Published: (2025-05-01)