Research graph
References from Machine learning models for prediction of (Pro)cathepsin–glycosaminoglycan binding free energies based on molecular structure. Local targets link to admitted publications; unresolved targets remain external evidence.
10.1111/j.1747-0285.2008.00741.x
10.1111/j.1747-0285.2008.00741.x · External reference
10.1016/j.bjps.2007.03.005
10.1016/j.bjps.2007.03.005 · External reference
10.1016/j.sbi.2003.09.011
10.1016/j.sbi.2003.09.011 · External reference
Mini review keratan sulfate: structure, biosynthesis, and function
10.1093/glycob/10.10.951 · 2000 · External reference
Isolation of low-molecular-weight heparin/heparan sulfate from marine sources
10.1016/b978-0-12-800269-8.00003-8 · 2014 · External reference
10.1083/jcb.200604035
10.1083/jcb.200604035 · External reference
10.1021/acs.jcim.0c00023
10.1021/acs.jcim.0c00023 · External reference
In silico insights into procathepsin s maturation mediated by glycosaminoglycans
10.1016/j.jmgm.2023.108406 · 2023 · External reference
10.1016/s0049-3848(14)50016-3
10.1016/s0049-3848(14)50016-3 · External reference
Glycosaminoglycans in autoimmunity
1996 · External reference
Role of proteoglycans and glycosaminoglycans in the pathogenesis of alzheimer’s disease and related disorders: amyloidogenesis and therapeutic strategies—a review
10.1002/jnr.22393 · 2010 · External reference
New roles of glycosaminoglycans in α-synuclein aggregation in a cellular model of parkinson disease
10.1371/journal.pone.0116641 · 2015 · External reference
10.1073/pnas.222536599
10.1073/pnas.222536599 · External reference
The abnormal accumulation of heparan sulfate in patients with mucopolysaccharidosis prevents the elastolytic activity of cathepsin v
10.1016/j.carbpol.2020.117261 · 2021 · External reference
The interplay of glycosaminoglycans and cysteine cathepsins in mucopolysaccharidosis
10.3390/biomedicines11030810 · 2023 · External reference
Conformational flexibility: a new concept for explaining binding and biological properties of iduronic acid-containing glycosaminoglycans
10.1016/0968-0004(88)90088-6 · 1988 · External reference
Does microsecond sugar ring flexing encode 3d-shape and bioactivity in the heparanome?
10.1021/bm400067g · 2013 · External reference
Importance of idoa and idoa (2s) ring conformations in computational studies of glycosaminoglycan–protein interactions
10.1016/j.carres.2013.09.005 · 2013 · External reference
10.1590/s0001-37652005000400007
10.1590/s0001-37652005000400007 · External reference
10.3390/ijms20205021
10.3390/ijms20205021 · External reference
10.1016/s0301-4622(98)00153-7
10.1016/s0301-4622(98)00153-7 · External reference
10.1038/nchembio810
10.1038/nchembio810 · External reference
Multipose binding in molecular docking
10.3390/ijms15022622 · 2014 · External reference
10.1042/bj20150059
10.1042/bj20150059 · External reference
Role of oligosaccharide chain polarity in protein–glycosaminoglycan interactions
10.1021/acs.jcim.0c01402 · 2020 · External reference
Multiscale modeling of glycosaminoglycan structure and dynamics: current methods and challenges
10.1016/j.sbi.2017.11.008 · 2018 · External reference
Gag-db, the new interface of the three-dimensional landscape of glycosaminoglycans
10.3390/biom10121660 · 2020 · External reference
Glycosaminoglycans: what remains to be deciphered?
10.1021/jacsau.2c00569 · 2023 · External reference
Unresolved reference
2020 · External reference
10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-b
10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-b · External reference
10.1093/glycob/cww055
10.1093/glycob/cww055 · External reference
10.1002/jcc.20820
10.1002/jcc.20820 · External reference
10.1093/glycob/cwr120
10.1093/glycob/cwr120 · External reference
Molecular dynamics simulations of glycosaminoglycan oligosaccharide using newer force fields
2019 · External reference
10.1038/nmeth.4067
10.1038/nmeth.4067 · External reference
10.1021/acs.jctc.4c00575
10.1021/acs.jctc.4c00575 · External reference
Steered molecular dynamics-a promising tool for drug design
10.2174/157489312803901009 · 2012 · External reference
10.1021/ci4006047
10.1021/ci4006047 · External reference
Efficient refinement and free energy scoring of predicted protein–protein complexes using replica exchange with repulsive scaling
10.1021/acs.jcim.0c00853 · 2020 · External reference
Molecular dynamics insights into protein-glycosaminoglycan systems from microsecond-scale simulations
10.1002/bip.23252 · 2019 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycans
10.1002/jcc.26496 · 2021 · External reference
10.1002/jcc.26965
10.1002/jcc.26965 · External reference
In silico and in vitro mapping of specificity patterns of glycosaminoglycans towards cysteine cathepsins b, l, k, s and v
10.1016/j.jmgm.2022.108153 · 2022 · External reference
Rational design of glycosaminoglycan binding cyclic peptides using cpepmatch
10.1016/j.csbj.2024.07.016 · 2024 · External reference
New machine learning and physics-based scoring functions for drug discovery
10.1038/s41598-021-82410-1 · 2021 · External reference
Asfp (artificial intelligence based scoring function platform): a web server for the development of customized scoring functions
10.1186/s13321-021-00486-3 · 2021 · External reference
When simulations meet machine learning: redefining molecular docking for protein-glycosaminoglycan systems
10.1002/jcc.70161 · 2025 · External reference
10.1016/0263-7855(96)00018-5
10.1016/0263-7855(96)00018-5 · External reference
Force field parameters for sulfates and sulfamates based on ab initio calculations: extensions of amber and charmm fields
10.1002/jcc.540160106 · 1995 · External reference
10.1016/j.jmb.2008.07.038
10.1016/j.jmb.2008.07.038 · External reference
The crystal structure of human procathepsin k
10.1021/bi9822271 · 1999 · External reference
10.1002/anie.201006781
10.1002/anie.201006781 · External reference
Structure of human procathepsin l reveals the molecular basis of inhibition by the prosegment
10.1002/j.1460-2075.1996.tb00934.x · 1996 · External reference
10.1021/bi000951p
10.1021/bi000951p · External reference
10.1063/1.445869
10.1063/1.445869 · External reference
10.1021/acs.jctc.5b00255
10.1021/acs.jctc.5b00255 · External reference
10.1002/jcc.10126
10.1002/jcc.10126 · External reference
10.1002/jcc.21787
10.1002/jcc.21787 · External reference
On model selection consistency of the elastic net when p » n
2010 · External reference
Unresolved reference
2017 · External reference
Unresolved reference
2019 · External reference
A review on linear regression comprehensive in machine learning
10.38094/jastt1457 · 2020 · External reference
Greedy function approximation: a gradient boosting machine
2001 · External reference
Random forest algorithm overview
10.58496/bjml/2024/007 · 2024 · External reference
A survey on data-efficient algorithms in big data era
10.1186/s40537-021-00419-9 · 2021 · External reference
