Probing molecular docking in a charged model binding site.
about
Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental TestingOne Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual ScreeningNovel Ligands for a Purine Riboswitch Discovered by RNA-Ligand DockingCrystal structure of guaiacol and phenol bound to a heme peroxidaseThe Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand RecognitionRoles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related CavitiesBlind Prediction of Charged Ligand Binding Affinities in a Model Binding SiteIncorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discoveryLigand pose and orientational sampling in molecular dockingZINC: a free tool to discover chemistry for biologyDocking screens: right for the right reasons?Docking Screens for Novel Ligands Conferring New Biology.Evaluation of an inverse molecular design algorithm in a model binding sitePhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Predictive power of molecular dynamics receptor structures in virtual screening.Systematic placement of structural water molecules for improved scoring of protein-ligand interactionsBinding of small-molecule ligands to proteins: "what you see" is not always "what you get".Incorporating protein flexibility into docking and structure-based drug design.Phylogenetic analysis, molecular modeling, substrate-inhibitor specificity, and active site comparison of bacterial, fungal, and plant heme peroxidases.A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity.Evaluation of different virtual screening programs for docking in a charged binding pocket.Effect of pH and ligand charge state on BACE-1 fragment docking performance.
P2860
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P2860
Probing molecular docking in a charged model binding site.
description
2006 nî lūn-bûn
@nan
2006 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Probing molecular docking in a charged model binding site.
@ast
Probing molecular docking in a charged model binding site.
@en
Probing molecular docking in a charged model binding site.
@nl
type
label
Probing molecular docking in a charged model binding site.
@ast
Probing molecular docking in a charged model binding site.
@en
Probing molecular docking in a charged model binding site.
@nl
prefLabel
Probing molecular docking in a charged model binding site.
@ast
Probing molecular docking in a charged model binding site.
@en
Probing molecular docking in a charged model binding site.
@nl
P2093
P2860
P1476
Probing molecular docking in a charged model binding site.
@en
P2093
Brian K Shoichet
David B Goodin
Sarah E Boyce
Stefan W Vetter
P2860
P304
P356
10.1016/J.JMB.2006.01.034
P407
P50
P577
2006-02-02T00:00:00Z