Virtual ligand screening against Escherichia coli dihydrofolate reductase: improving docking enrichment using physics-based methods (Q33223542)

24 July 2017

title

Virtual ligand screening against Escherichia coli dihydrofolate reductase: improving docking enrichment using physics-based methods (English)

1 reference

24 July 2017

1 reference

3

Matthew P Jacobson

1 reference

24 July 2017

Katarzyna Bernacki

1

1 reference

24 July 2017

Chakrapani Kalyanaraman

series ordinal

2

1 reference

24 July 2017

publication date

16 September 2005

1 reference

Journal of Biomolecular Screening

24 July 2017

published in

1 reference

24 July 2017

volume

10

1 reference

24 July 2017

issue

7

1 reference

24 July 2017

page(s)

675-681

1 reference

Lead discovery using molecular docking

24 July 2017

cites work

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Molecular recognition and docking algorithms

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

The many roles of computation in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Detailed analysis of scoring functions for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Comparative evaluation of 11 scoring functions for molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Implications of protein flexibility for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Virtual screening against highly charged active sites: identifying substrates of alpha-beta barrel enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

High throughput screening identifies novel inhibitors of Escherichia coli dihydrofolate reductase that are competitive with dihydrofolate

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

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/10.1177%2F1087057105281220

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/10.1177%2F1087057105281220

Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

X-Ray crystal structures of Candida albicans dihydrofolate reductase: high resolution ternary complexes in which the dihydronicotinamide moiety of NADPH is displaced by an inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Protein structure alignment by incremental combinatorial extension (CE) of the optimal path

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

A hierarchical approach to all-atom protein loop prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

High-resolution prediction of protein helix positions and orientations

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Detection of long-lived bound water molecules in complexes of human dihydrofolate reductase with methotrexate and NADPH.

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Role of water in the catalytic cycle of E. coli dihydrofolate reductase

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Crystal structures of Escherichia coli dihydrofolate reductase: the NADP+ holoenzyme and the folate.NADP+ ternary complex. Substrate binding and a model for the transition state

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

NMR Studies of Ligand Binding to Dihydrofolate Reductase

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

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/10.1177%2F1087057105281220

Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

On the Role of the Crystal Environment in Determining Protein Side-chain Conformations

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

Force Field Validation Using Protein Side Chain Prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281220

21 January 2018

Identifiers

DOI

10.1177/1087057105281220

1 reference

24 July 2017

1 reference