review article | Q7318358 |
scholarly article | Q13442814 |
P356 | DOI | 10.1016/S1367-5931(02)00341-1 |
P698 | PubMed publication ID | 12133719 |
P50 | author | Heather A Carlson | Q57549493 |
P2093 | author name string | Heather A Carlson | |
P2860 | cites work | Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking | Q27631837 |
Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach | Q28191975 | ||
Chemogenomic approaches to drug discovery | Q28208482 | ||
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 generation | Q30663788 | ||
Structure-based library design: molecular modelling merges with combinatorial chemistry | Q30873329 | ||
Design, docking, and evaluation of multiple libraries against multiple targets | Q30978202 | ||
Multiple diverse ligands binding at a single protein site: a matter of pre-existing populations | Q31034789 | ||
Docking ligands onto binding site representations derived from proteins built by homology modelling. | Q32181064 | ||
Folding funnels and binding mechanisms | Q33743626 | ||
Flexibility and packing in proteins | Q34008934 | ||
Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles. | Q34503862 | ||
Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective | Q34604753 | ||
Binding sites in Escherichia coli dihydrofolate reductase communicate by modulating the conformational ensemble | Q35367681 | ||
Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule | Q43558049 | ||
Protein flexibility predictions using graph theory | Q43629667 | ||
Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock | Q43825573 | ||
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 refinement | Q46347054 | ||
Molecular docking to ensembles of protein structures | Q46668232 | ||
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 conformations | Q57271320 | ||
New roles for structure in biology and drug discovery | Q57881359 | ||
Development of a New Type of Protease Inhibitors, Efficacious against FIV and HIV Variants | Q57976079 | ||
A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening | Q73047696 | ||
Structural genomics programs at the US National Institute of General Medical Sciences | Q73263702 | ||
Why are proteins marginally stable? | Q77360727 | ||
P433 | issue | 4 | |
P921 | main subject | protein design | Q410814 |
P304 | page(s) | 447-452 | |
P577 | publication date | 2002-08-01 | |
P1433 | published in | Current Opinion in Chemical Biology | Q15758415 |
P1476 | title | Protein flexibility and drug design: how to hit a moving target | |
P478 | volume | 6 |
Q46639902 | (Thermo)dynamic role of receptor flexibility, entropy, and motional correlation in protein-ligand binding |
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