about
Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machinesdMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide DockingIdentifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics.Identification of novel bacterial histidine biosynthesis inhibitors using docking, ensemble rescoring, and whole-cell assaysBlueprint for antimicrobial hit discovery targeting metabolic networksPhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Prediction of ligand binding using an approach designed to accommodate diversity in protein-ligand interactionsVirtual fragment screening: exploration of MM-PBSA re-scoring.Advances and challenges in protein-ligand dockingFragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol.Assessment of free energy predictors for ligand binding to a methyllysine histone code reader.Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.Evaluation of DOCK 6 as a pose generation and database enrichment tool.Scoring and lessons learned with the CSAR benchmark using an improved iterative knowledge-based scoring function.Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships.Molecular modeling, quantum polarized ligand docking and structure-based 3D-QSAR analysis of the imidazole series as dual AT(1) and ET(A) receptor antagonists.Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations.Molecular simulation methods in drug discovery: a prospective outlook.Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study.Overview of computational methods employed in early-stage drug discovery.Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.Structure-based predictions of activity cliffs.A new set of atomic radii for accurate estimation of solvation free energy by Poisson-Boltzmann solvent model.Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins.Exploring NMR ensembles of calcium binding proteins: perspectives to design inhibitors of protein-protein interactionsA multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors.Boosting Pose Ranking Performance via Rescoring with MM-GBSA.AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking.
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Investigation of MM-PBSA rescoring of docking poses.
@ast
Investigation of MM-PBSA rescoring of docking poses.
@en
Investigation of MM-PBSA rescoring of docking poses.
@nl
type
label
Investigation of MM-PBSA rescoring of docking poses.
@ast
Investigation of MM-PBSA rescoring of docking poses.
@en
Investigation of MM-PBSA rescoring of docking poses.
@nl
prefLabel
Investigation of MM-PBSA rescoring of docking poses.
@ast
Investigation of MM-PBSA rescoring of docking poses.
@en
Investigation of MM-PBSA rescoring of docking poses.
@nl
P356
P1476
Investigation of MM-PBSA rescoring of docking poses.
@en
P2093
Christine Humblet
Diane Joseph-McCarthy
P304
P356
10.1021/CI700470C
P577
2008-05-09T00:00:00Z