Challenges, applications, and recent advances of protein-ligand docking in structure-based drug design.
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Insights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsSurfing the Protein-Protein Interaction Surface Using Docking Methods: Application to the Design of PPI InhibitorsStructure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound databaseRecent contributions of structure-based drug design to the development of antibacterial compounds.Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints.CSM-lig: a web server for assessing and comparing protein-small molecule affinities.Potential Broad Spectrum Inhibitors of the Coronavirus 3CLpro: A Virtual Screening and Structure-Based Drug Design Study.DOCLASP - Docking ligands to target proteins using spatial and electrostatic congruence extracted from a known holoenzyme and applying simple geometrical transformations.Role of computer-aided drug design in modern drug discovery.Understanding the challenges of protein flexibility in drug design.A cross docking pipeline for improving pose prediction and virtual screening performance.Computational allosteric ligand binding site identification on Ras proteins.Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015.Insights into the binding mode of curcumin to MD-2: studies from molecular docking, molecular dynamics simulations and experimental assessments.Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites.The Performance of Several Docking Programs at Reproducing Protein-Macrolide-Like Crystal Structures.Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin.In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease.Limiting the Number of Potential Binding Modes by Introducing Symmetry into Ligands: Structure-Based Design of Inhibitors for Trypsin-Like Serine Proteases.Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape.Iterative Knowledge-Based Scoring Functions Derived from Rigid and Flexible Decoy Structures: Evaluation with the 2013 and 2014 CSAR Benchmarks.A composite docking approach for the identification and characterization of ectosteric inhibitors of cathepsin K.Systematic exploration of multiple drug binding sites.Comprehensive assessment of flexible-ligand docking algorithms: current effectiveness and challenges.Combined molecular modelling and 3D-QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives.Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes.Docking-based inverse virtual screening: methods, applications, and challenges.Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
P2860
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P2860
Challenges, applications, and recent advances of protein-ligand docking in structure-based drug design.
description
2014 nî lūn-bûn
@nan
2014 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Challenges, applications, and ...... n structure-based drug design.
@ast
Challenges, applications, and ...... n structure-based drug design.
@en
type
label
Challenges, applications, and ...... n structure-based drug design.
@ast
Challenges, applications, and ...... n structure-based drug design.
@en
prefLabel
Challenges, applications, and ...... n structure-based drug design.
@ast
Challenges, applications, and ...... n structure-based drug design.
@en
P2860
P1433
P1476
Challenges, applications, and ...... in structure-based drug design
@en
P2093
Xiaoqin Zou
P2860
P304
10150-10176
P356
10.3390/MOLECULES190710150
P407
P577
2014-07-11T00:00:00Z