about
Computational studies of marine toxins targeting ion channelsStructure, dynamics, and interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 examined by molecular modeling, simulation, and electrostatic studiesApplication of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDockCalculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pocketsA free energy based computational pathway from chemical templates to lead compounds: a case study of COX-2 inhibitorsAdaptive cellular stress pathways as therapeutic targets of dietary phytochemicals: focus on the nervous systemrDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acidsAchievements and challenges in structural bioinformatics and computational biophysicsSoftware and resources for computational medicinal chemistryAutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityBenchmarking sets for molecular dockingAccidental interaction between PDZ domains and diclofenac revealed by NMR-assisted virtual screening.A Bayesian statistical approach of improving knowledge-based scoring functions for protein-ligand interactions.Docking screens: right for the right reasons?Template-based protein modeling: recent methodological advances.Computational methods in drug discovery.Drug discovery and the use of computational approaches for infectious diseases.Tackling the challenges posed by target flexibility in drug design.Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.Data-driven docking for the study of biomolecular complexes.Virtual ligand screening against Escherichia coli dihydrofolate reductase: improving docking enrichment using physics-based methods.Toward a molecular understanding of the interaction of dual specificity phosphatases with substrates: insights from structure-based modeling and high throughput screening.An effective docking strategy for virtual screening based on multi-objective optimization algorithm.Mechanism and energetics of charybdotoxin unbinding from a potassium channel from molecular dynamics simulationsStabilizers of the Max homodimer identified in virtual ligand screening inhibit Myc function.Molecular modeling of the reductase domain to elucidate the reaction mechanism of reduction of peptidyl thioester into its corresponding alcohol in non-ribosomal peptide synthetases.Integrating computational and mixture-based screening of combinatorial libraries.Relating the shape of protein binding sites to binding affinity profiles: is there an association?Normal mode analysis of biomolecular structures: functional mechanisms of membrane proteins.Evaluating docking methods for prediction of binding affinities of small molecules to the G protein betagamma subunitsEnhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints.A python-based docking program utilizing a receptor bound ligand shape: PythDock.Discovery of a novel and potent class of F. tularensis enoyl-reductase (FabI) inhibitors by molecular shape and electrostatic matchingThe Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.Therapeutic Targeting of Myc.Advances and challenges in protein-ligand dockingAsparagine synthetase chemotherapy.Virtual screening of chemical libraries for drug discovery.Curcumin binds in silico to anti-cancer drug target enzyme MMP-3 (human stromelysin-1) with affinity comparable to two known inhibitors of the enzyme.A comprehensive examination of the contributions to the binding entropy of protein-ligand complexes.
P2860
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P2860
description
2003 nî lūn-bûn
@nan
2003 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
Molecular recognition and docking algorithms.
@ast
Molecular recognition and docking algorithms.
@en
type
label
Molecular recognition and docking algorithms.
@ast
Molecular recognition and docking algorithms.
@en
prefLabel
Molecular recognition and docking algorithms.
@ast
Molecular recognition and docking algorithms.
@en
P1476
Molecular recognition and docking algorithms.
@en
P2093
Irwin D Kuntz
Natasja Brooijmans
P304
P356
10.1146/ANNUREV.BIOPHYS.32.110601.142532
P577
2003-01-28T00:00:00Z