(Q34867648)

5 August 2017

Virtual Screening with AutoDock: Theory and Practice (English)

1 reference

5 August 2017

1 reference

Sandro Cosconati

1

0 references

David Goodsell

5

object named as

David S Goodsell

1 reference

5 August 2017

Stefano Forli

2

1 reference

5 August 2017

Alex L Perryman

3

1 reference

5 August 2017

Rodney Harris

4

1 reference

5 August 2017

Arthur J Olson

6

1 reference

5 August 2017

language of work or name

English

0 references

publication date

1 June 2010

1 reference

Expert Opinion on Drug Discovery

5 August 2017

1 reference

5 August 2017

5

1 reference

5 August 2017

597-607

1 reference

5 August 2017

6

1 reference

Docking screens: right for the right reasons?

5 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Virtual screening against alpha-cobratoxin

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Docking and chemoinformatic screens for new ligands and targets

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Stabilizers of the Max homodimer identified in virtual ligand screening inhibit Myc function

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Virtual screening - what does it give us?

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

8 July 2018

Drug-binding databases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

HMDB: a knowledgebase for the human metabolome

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

From virtuality to reality - Virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Using ZINC to acquire a virtual screening library

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Empirical entropic contributions in computational docking: evaluation in APS reductase complexes.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

DrugBank: a knowledgebase for drugs, drug actions and drug targets

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Virtual screening strategies in drug discovery

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Virtual high-throughput screening of molecular databases

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Analysis of HIV wild-type and mutant structures via in silico docking against diverse ligand libraries.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

A semiempirical free energy force field with charge-based desolvation

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Docking and scoring--theoretically easy, practically impossible?

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Protein-ligand docking: current status and future challenges

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Discovery of protein phosphatase 2C inhibitors by virtual screening

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

SuperNatural: a searchable database of available natural compounds

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Docking: successes and challenges

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

ZINC--a free database of commercially available compounds for virtual screening

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identify novel nonfolate inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Virtual screening of chemical libraries

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

UCSF Chimera--a visualization system for exploratory research and analysis

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Ligand efficiency: a useful metric for lead selection

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

HIV-1 protease molecular dynamics of a wild-type and of the V82F/I84V mutant: possible contributions to drug resistance and a potential new target site for drugs

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

A ‘Rule of Three’ for fragment-based lead discovery?

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Molecular recognition and docking algorithms

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

A review of protein-small molecule docking methods

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Principles of docking: An overview of search algorithms and a guide to scoring functions

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Python: a programming language for software integration and development

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Automated docking and the search for HIV protease inhibitors

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Automated docking of flexible ligands: applications of AutoDock

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3083070

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

8 July 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Automated prediction of ligand-binding sites in proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Incorporating dynamics in E. coli dihydrofolate reductase enhances structure-based drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

"In situ cross-docking" to simultaneously address multiple targets.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Principles of docking: An overview of search algorithms and a guide to scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Tandem Application of Virtual Screening and NMR Experiments in the Discovery of Brand New DNA Quadruplex Groove Binders

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Pursuing Aldose Reductase Inhibitors through in Situ Cross-Docking and Similarity-Based Virtual Screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.484460

Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21532931

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1517/17460441.2010.484460

1 reference

release_3e4feyhwuzcb7i7mcmj4t6wiua

5 August 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/3e4feyhwuzcb7i7mcmj4t6wiua

mapped directly with Wikidata item

24 November 2022

based on heuristic

PMCID

3083070

1 reference

5 August 2017

1 reference