Computational fragment-based binding site identification by ligand competitive saturation
about
The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with BakDruggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesSmall Molecule Targeting of Protein-Protein Interactions through Allosteric Modulation of DynamicsProtein flexibility in docking and surface mappingThe free energy landscape of small molecule unbindingUsing Ligand-Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo-Like Kinase 1Spatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityKnowledge-based fragment binding predictionpMD-Membrane: A Method for Ligand Binding Site Identification in Membrane-Bound ProteinsParameter choice matters: validating probe parameters for use in mixed-solvent simulations.Full protein flexibility is essential for proper hot-spot mapping.Using RosettaLigand for small molecule docking into comparative models.Determinants of Macromolecular Specificity from Proteomics-Derived Peptide Substrate Data.Targeting YAP/TAZ-TEAD protein-protein interactions using fragment-based and computational modeling approaches.Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.Therapeutic strategies underpinning the development of novel techniques for the treatment of HIV infection.The quest for a simple bioactive analog of paclitaxel as a potential anticancer agent.Binding site multiplicity with fatty acid ligands: implications for the regulation of PKR kinase autophosphorylation with palmitateVirtual target screening: validation using kinase inhibitors.Improving protocols for protein mapping through proper comparison to crystallography data.Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approachBinding hotspots on K-ras: consensus ligand binding sites and other reactive regions from probe-based molecular dynamics analysis.Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug designSmall Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.Identifying binding hot spots on protein surfaces by mixed-solvent molecular dynamics: HIV-1 protease as a test caseSmall-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRafStructure-based design of N-substituted 1-hydroxy-4-sulfamoyl-2-naphthoates as selective inhibitors of the Mcl-1 oncoprotein.Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems.Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.The evolution of S100B inhibitors for the treatment of malignant melanoma.Computational solvent mapping in structure-based drug design.Review structure- and dynamics-based computational design of anticancer drugs.Computational allosteric ligand binding site identification on Ras proteins.CADD medicine: design is the potion that can cure my disease.Computational generation inhibitor-bound conformers of p38 MAP kinase and comparison with experiments.Computational functional group mapping for drug discovery.Ribosome-Templated Azide-Alkyne Cycloadditions: Synthesis of Potent Macrolide Antibiotics by In Situ Click Chemistry.Direct Comparison of Amino Acid and Salt Interactions with Double-Stranded and Single-Stranded DNA from Explicit-Solvent Molecular Dynamics Simulations.The Expanding Role of the BCL6 Oncoprotein as a Cancer Therapeutic Target.
P2860
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P2860
Computational fragment-based binding site identification by ligand competitive saturation
description
2009 nî lūn-bûn
@nan
2009 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Computational fragment-based binding site identification by ligand competitive saturation
@ast
Computational fragment-based binding site identification by ligand competitive saturation
@en
Computational fragment-based binding site identification by ligand competitive saturation
@nl
type
label
Computational fragment-based binding site identification by ligand competitive saturation
@ast
Computational fragment-based binding site identification by ligand competitive saturation
@en
Computational fragment-based binding site identification by ligand competitive saturation
@nl
prefLabel
Computational fragment-based binding site identification by ligand competitive saturation
@ast
Computational fragment-based binding site identification by ligand competitive saturation
@en
Computational fragment-based binding site identification by ligand competitive saturation
@nl
P2860
P1476
Computational fragment-based binding site identification by ligand competitive saturation
@en
P2093
Alexander D MacKerell
Olgun Guvench
P2860
P304
P356
10.1371/JOURNAL.PCBI.1000435
P407
P577
2009-07-01T00:00:00Z