Protein flexibility and drug design: how to hit a moving target.

scientific article

Protein flexibility and drug design: how to hit a moving target. is …
instance of (P31):
review articleQ7318358
scholarly articleQ13442814

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P356DOI10.1016/S1367-5931(02)00341-1
P698PubMed publication ID12133719

P50authorHeather A CarlsonQ57549493
P2093author name stringHeather A Carlson
P2860cites workApproaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand dockingQ27631837
Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approachQ28191975
Chemogenomic approaches to drug discoveryQ28208482
Developing a dynamic pharmacophore model for HIV-1 integrase.Q30326870
Analysis of a data set of paired uncomplexed protein structures: new metrics for side-chain flexibility and model evaluation.Q30328086
FlexE: efficient molecular docking considering protein structure variations.Q30328164
Industrial-scale, genomics-based drug design and discovery.Q30328388
High-throughput docking for lead generationQ30663788
Structure-based library design: molecular modelling merges with combinatorial chemistryQ30873329
Design, docking, and evaluation of multiple libraries against multiple targetsQ30978202
Multiple diverse ligands binding at a single protein site: a matter of pre-existing populationsQ31034789
Docking ligands onto binding site representations derived from proteins built by homology modelling.Q32181064
Folding funnels and binding mechanismsQ33743626
Flexibility and packing in proteinsQ34008934
Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles.Q34503862
Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspectiveQ34604753
Binding sites in Escherichia coli dihydrofolate reductase communicate by modulating the conformational ensembleQ35367681
Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small moleculeQ43558049
Protein flexibility predictions using graph theoryQ43629667
Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDockQ43825573
Contributions to the binding free energy of ligands to avidin and streptavidin.Q43947466
Binding mode prediction for a flexible ligand in a flexible pocket using multi-conformation simulated annealing pseudo crystallographic refinementQ46347054
Molecular docking to ensembles of protein structuresQ46668232
Docking of small ligands to low-resolution and theoretically predicted receptor structures.Q52043918
Fully flexible low-mode docking: application to induced fit in HIV integrase.Q52050278
GRID/CPCA: a new computational tool to design selective ligands.Q52074933
Side-chain flexibility in proteins upon ligand binding.Q52080522
An analysis of conformational changes on protein-protein association: implications for predictive docking.Q52215411
Docking of flexible ligands to flexible receptors in solution by molecular dynamics simulation.Q52216410
Ligand docking to proteins with discrete side-chain flexibility.Q52383197
Parallel simulated tempering dynamics of ligand–protein binding with ensembles of protein conformationsQ57271320
New roles for structure in biology and drug discoveryQ57881359
Development of a New Type of Protease Inhibitors, Efficacious against FIV and HIV VariantsQ57976079
A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screeningQ73047696
Structural genomics programs at the US National Institute of General Medical SciencesQ73263702
Why are proteins marginally stable?Q77360727
P433issue4
P921main subjectprotein designQ410814
P304page(s)447-452
P577publication date2002-08-01
P1433published inCurrent Opinion in Chemical BiologyQ15758415
P1476titleProtein flexibility and drug design: how to hit a moving target
P478volume6

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