Predicting Molecular Targets for Small-Molecule Drugs with a Ligand-Based Interaction Fingerprint Approach. (Q54256137)

26 May 2018

title

Predicting Molecular Targets for Small-Molecule Drugs with a Ligand-Based Interaction Fingerprint Approach. (English)

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26 May 2018

author name string

Ran Cao

series ordinal

1

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26 May 2018

Yanli Wang

series ordinal

2

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26 May 2018

publication date

17 July 2015

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26 May 2018

published in

ChemMedChem

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26 May 2018

volume

11

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26 May 2018

issue

12

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26 May 2018

page(s)

1352-1361

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26 May 2018

Predicting new molecular targets for known drugs

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Protein promiscuity and its implications for biotechnology

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Chemical biology and the limits of reductionism.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Protein kinases--the major drug targets of the twenty-first century?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Unexpected off-targets and paradoxical pathway activation by kinase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Stereospecific targeting of MTH1 by (S)-crizotinib as an anticancer strategy

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Quantitative chemical proteomics reveals mechanisms of action of clinical ABL kinase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Chemical proteomic profiles of the BCR-ABL inhibitors imatinib, nilotinib, and dasatinib reveal novel kinase and nonkinase targets

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Cyclin-Dependent Kinase Inhibitor Dinaciclib Interacts with the Acetyl-Lysine Recognition Site of Bromodomains

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Polypharmacology: challenges and opportunities in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Selectively nonselective kinase inhibition: striking the right balance

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Relating protein pharmacology by ligand chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Drug target identification using side-effect similarity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Global mapping of pharmacological space

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Discovery of 1-substituted benzyl-quinazoline-2,4(1H,3H)-dione derivatives as novel poly(ADP-ribose)polymerase-1 inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Inhibition of aquaporin 4 by antiepileptic drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Optimization of diarylamines as non-nucleoside inhibitors of HIV-1 reverse transcriptase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Mechanisms of drug inhibition of signalling molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

A quantitative analysis of kinase inhibitor selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Sunitinib: a novel tyrosine kinase inhibitor. A brief review of its therapeutic potential in the treatment of renal carcinoma and gastrointestinal stromal tumors (GIST).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Discovery of novel tubulin inhibitors via structure-based hierarchical virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Evaluation and application of MD-PB/SA in structure-based hierarchical virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Nocodazole is a high-affinity ligand for the cancer-related kinases ABL, c-KIT, BRAF, and MEK.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Predicting new indications for approved drugs using a proteochemometric method

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Repositioning of the anthelmintic drug mebendazole for the treatment for colon cancer

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Variations in the colchicine-binding domain provide insight into the structural switch of tubulin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Automated docking with grid-based energy evaluation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

A hierarchical approach to all-atom protein loop prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

High-resolution prediction of protein helix positions and orientations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Molecular mechanics methods for predicting protein-ligand binding.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Binding-site assessment by virtual fragment screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Automatic perception of organic molecules based on essential structural information.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Force Field Validation Using Protein Side Chain Prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

Large-scale prediction and testing of drug activity on side-effect targets

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

7 January 2021

Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

7 January 2021

Knowledge-based interaction fingerprint scoring: a simple method for improving the effectiveness of fast scoring functions

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

7 January 2021

Targeting tyrosine kinases in cancer: the second wave

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

7 January 2021

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201500228

7 January 2021

Identifiers

DOI

10.1002/CMDC.201500228

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26 May 2018

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26 May 2018