(Q33440708)

26 July 2017

Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation (English)

1 reference

26 July 2017

hypothesis generation

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Kathryn Loving

1

1 reference

PubMed ID

19421721

26 July 2017

Noeris K Salam

series ordinal

2

1 reference

PubMed ID

19421721

26 July 2017

Woody Sherman

series ordinal

3

1 reference

26 July 2017

7 May 2009

1 reference

Journal of Computer - Aided Molecular Design

26 July 2017

1 reference

26 July 2017

23

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26 July 2017

8

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26 July 2017

541-554

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-009-9268-1

26 July 2017

0 references

cites work

Utility of NMR in lead optimization: fragment-based approaches

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-009-9268-1

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

21 January 2018

1 reference

12 December 2020

A method for induced-fit docking, scoring, and ranking of flexible ligands. Application to peptidic and pseudopeptidic beta-secretase (BACE 1) inhibitors.

1 reference

12 December 2020

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

Comparing protein-ligand docking programs is difficult.

1 reference

12 December 2020

A practitioner's perspective of the role of quantitative structure-activity analysis in medicinal chemistry

1 reference

12 December 2020

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

1 reference

12 December 2020

An Alternative Method for the Evaluation of Docking Performance: RSR vs RMSD

1 reference

12 December 2020

Fragment-based lead discovery using X-ray crystallography.

1 reference

12 December 2020

Design of small molecule libraries for NMR screening and other applications in drug discovery

1 reference

12 December 2020

A flexible approach to induced fit docking

1 reference

12 December 2020

New lead generation strategies for protein kinase inhibitors - fragment based screening approaches

1 reference

12 December 2020

Discovering novel ligands for macromolecules using X-ray crystallographic screening

1 reference

12 December 2020

Structure-based optimization of a non-beta-lactam lead results in inhibitors that do not up-regulate beta-lactamase expression in cell culture

1 reference

12 December 2020

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance

1 reference

12 December 2020

The SHAPES strategy: an NMR-based approach for lead generation in drug discovery.

1 reference

12 December 2020

Privileged molecules for protein binding identified from NMR-based screening

1 reference

12 December 2020

A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design

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12 December 2020

The properties of known drugs. 1. Molecular frameworks

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12 December 2020

Structural, mutagenic, and kinetic analysis of the binding of substrates and inhibitors of human phenylethanolamine N-methyltransferase

1 reference

12 December 2020

A decade of fragment-based drug design: strategic advances and lessons learned

1 reference

12 December 2020

Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening

1 reference

12 December 2020

Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions

1 reference

12 December 2020

Fragment-Based Drug Discovery

1 reference

12 December 2020

Novel procedure for modeling ligand/receptor induced fit effects.

1 reference

12 December 2020

Deconstructing fragment-based inhibitor discovery

1 reference

12 December 2020

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

1 reference

12 December 2020

Gaussian-weighted RMSD superposition of proteins: a structural comparison for flexible proteins and predicted protein structures

1 reference

12 December 2020

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets

1 reference

12 December 2020

The maximal affinity of ligands

1 reference

12 December 2020

Recent developments in fragment-based drug discovery

1 reference

12 December 2020

10.1007/S10822-009-9268-1

Identifiers

DOI

1 reference

journals/jcamd/LovingSS09

26 July 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PubMed ID

19421721