(Q44622243)

4 December 2017

Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering (English)

1 reference

4 December 2017

1 reference

David J Osguthorpe

1

1 reference

PubMed ID

22515569

4 December 2017

Woody Sherman

series ordinal

2

1 reference

PubMed ID

22515569

4 December 2017

Arnold T Hagler

series ordinal

3

1 reference

4 December 2017

23 May 2012

1 reference

Chemical Biology and Drug Design

4 December 2017

1 reference

4 December 2017

80

1 reference

4 December 2017

2

1 reference

4 December 2017

182-193

1 reference

Virtual screening of chemical libraries

4 December 2017

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Virtual screening—an overview

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Detailed analysis of scoring functions for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Fast structure-based virtual ligand screening combining FRED, DOCK, and Surflex

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Virtual screening for kinase targets

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

High-throughput modeling of human G-protein coupled receptors: amino acid sequence alignment, three-dimensional model building, and receptor library screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI).

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Structure-based virtual screening: an overview

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Novel PPAR-gamma agonists identified from a natural product library: a virtual screening, induced-fit docking and biological assay study

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Analysis and optimization of structure-based virtual screening protocols. 2. Examination of docked ligand orientation sampling methodology: mapping a pharmacophore for success.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

MolDock: a new technique for high-accuracy molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

A critical assessment of docking programs and scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

eHiTS: a new fast, exhaustive flexible ligand docking system

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Novel procedure for modeling ligand/receptor induced fit effects.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

A flexible approach to induced fit docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Protein flexibility in ligand docking and virtual screening to protein kinases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Recipes for the selection of experimental protein conformations for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Scalable molecular dynamics with NAMD

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

GROMACS: A message-passing parallel molecular dynamics implementation

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Replica-exchange molecular dynamics method for protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Molecular dynamics simulations in biology

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Ten-microsecond molecular dynamics simulation of a fast-folding WW domain

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Long-timescale molecular dynamics simulations of protein structure and function.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Large-scale molecular dynamics simulations of self-assembling systems.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Dynamics of folded proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Predictive power of molecular dynamics receptor structures in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Flexible ligand docking to multiple receptor conformations: a practical alternative

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Docking and scoring in virtual screening for drug discovery: methods and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Identifying and characterizing binding sites and assessing druggability

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Mechanism of androgen receptor antagonism by bicalutamide in the treatment of prostate cancer

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

The molecular mechanisms of coactivator utilization in ligand-dependent transactivation by the androgen receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Reoptimization of MDL keys for use in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Benchmarking sets for molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

A new class of HIV-1 protease inhibitor: the crystallographic structure, inhibition and chemical synthesis of an aminimide peptide isostere

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

Soft docking and multiple receptor conformations in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2012.01396.X

10.1111/J.1747-0285.2012.01396.X

21 January 2018

Identifiers

DOI

1 reference

4 December 2017

1 reference

PubMed ID

22515569