(Q36066303)

12 August 2017

Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME. (English)

1 reference

open-source drug discovery

12 August 2017

0 references

1 reference

1 reference

1 reference

George Nicola

1

1 reference

12 August 2017

Michael R Berthold

series ordinal

2

1 reference

12 August 2017

Michael P Hedrick

series ordinal

3

1 reference

12 August 2017

Michael K Gilson

series ordinal

4

1 reference

12 August 2017

16 September 2015

1 reference

12 August 2017

1 reference

12 August 2017

2015

1 reference

Micropillar arrays as a high-throughput screening platform for therapeutics in multiple sclerosis.

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The ChEMBL bioactivity database: an update

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Target prediction of small molecules with information of key molecular interactions.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The breast cancer susceptibility gene product fibroblast growth factor receptor 2 serves as a scaffold for regulation of NF-κB signaling

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Identifying mechanism-of-action targets for drugs and probes.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Open PHACTS: semantic interoperability for drug discovery

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Scientific workflow systems: Pipeline Pilot and KNIME

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Systems pharmacology: network analysis to identify multiscale mechanisms of drug action

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Pharmacological and clinical overview of cloperastine in treatment of cough

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The chemical basis of pharmacology

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Galaxy: a comprehensive approach for supporting accessible, reproducible, and transparent computational research in the life sciences

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Extended-connectivity fingerprints

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Galaxy: a web-based genome analysis tool for experimentalists

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Predicting new molecular targets for known drugs

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

A maximum common substructure-based algorithm for searching and predicting drug-like compounds

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Relating protein pharmacology by ligand chemistry

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Taverna: a tool for building and running workflows of services

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Galaxy: a platform for interactive large-scale genome analysis

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The Universal Protein Resource (UniProt)

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Levocloperastine in the treatment of chronic nonproductive cough: comparative efficacy versus standard antitussive agents.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

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

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Antitussive activity of sigma-1 receptor agonists in the guinea-pig

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Do structurally similar molecules have similar biological activity?

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The Binding Database: data management and interface design

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

KEGG: kyoto encyclopedia of genes and genomes

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

High affinity of sigma 1-binding sites for sterol isomerization inhibitors: evidence for a pharmacological relationship with the yeast sterol C8-C7 isomerase

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The Protein Data Bank: a computer-based archival file for macromolecular structures

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Cloperastine-based cough syrup and acute dystonic reactions.

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Current views on the pharmacological properties of the immunomodulator, lobenzarit disodium

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing.

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Enhancing molecular shape comparison by weighted Gaussian functions.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Target specific compound identification using a support vector machine.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Non-steroidal anti-inflammatory drugs as potent inhibitors of phospholipase A2: structure of the complex of phospholipase A2 with niflumic acid at 2.5 Angstroms resolution

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Database clustering with a combination of fingerprint and maximum common substructure methods.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Enzyme classification by ligand binding

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Benzquinamide. A new antianxiety drug.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The LONI Pipeline Processing Environment.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The maximum common substructure as a molecular depiction in a supervised classification context: experiments in quantitative structure/biodegradability relationships.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

The binding database: overview and user's guide.

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

BindingDB: a web-accessible molecular recognition database

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4572361

PubChem: Integrated Platform of Small Molecules and Biological Activities

23 September 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

A highly sensitive selection method for directed evolution of homing endonucleases

21 January 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

Approaches to Measure Chemical Similarity– a Review

21 January 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

21 January 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

21 January 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

WOMBAT: World of Molecular Bioactivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

Comparison of Shape-Matching and Docking as Virtual Screening Tools

21 January 2018

1 reference

https://api.crossref.org/works/10.1093%2FDATABASE%2FBAV087

Specific binding of non-steroidal anti-inflammatory drugs (NSAIDs) to phospholipase A2: structure of the complex formed between phospholipase A2 and diclofenac at 2.7 A resolution

21 January 2018

1 reference

12 December 2020

ReverseScreen3D: a structure-based ligand matching method to identify protein targets

1 reference

12 December 2020

The bioinformatics of molecular recognition

1 reference

12 December 2020

Acute dystonia in a young schizophrenic patient associated with ingestion of a cloperastine containing cough syrup

1 reference

12 December 2020

PHASE: a novel approach to pharmacophore modeling and 3D database searching

1 reference

12 December 2020

Cyclobenzaprine, a centrally acting muscle relaxant, acts on descending serotonergic systems

1 reference

12 December 2020

Benzquinamide inhibits P-glycoprotein mediated drug efflux and potentiates anticancer agent cytotoxicity in multidrug resistant cells

1 reference

12 December 2020

Identifiers

DOI

10.1093/DATABASE/BAV087

1 reference

12 August 2017

1 reference

12 August 2017

1 reference