ChemMapper statistics

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Citations per year

Number of citations per year for the bioinformatics software tool ChemMapper
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Tool usage distribution map

This map represents all the scientific publications referring to ChemMapper per scientific context
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Associated diseases

This word cloud represents ChemMapper usage per disease context
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Popular tool citations

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Protocols

ChemMapper specifications

Information


Unique identifier OMICS_03423
Name ChemMapper
Interface Web user interface
Restrictions to use Academic or non-commercial use
Computer skills Basic
Stability No
Maintained No

Subtool


  • SHAFTS

Maintainer


This tool is not available anymore.

Additional information


ChemMapper implements SHAFTS, a fast 3D similarity method in which the 3D similarity calculation is driven by the hybrid information of molecular shape and chemotype features.

Publications for ChemMapper

ChemMapper citations

 (9)
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Use of quercetin in animal feed: effects on the P gp expression and pharmacokinetics of orally administrated enrofloxacin in chicken

2018
Sci Rep
PMCID: 5849680
PMID: 29535328
DOI: 10.1038/s41598-018-22354-1
call_split See protocol

[…] perature (NPT) conditions. Final structures of all models were used for further computational studies.Molecular similarity calculations between quercetin and other P-gp inducers were calculated using SHAFTS software and its default settings. AutoDock Vina software implemented in VegaZZ scripting environment was used for docking of quercetin and all P-gp inducers into the active sites of both CXR a […]

library_books

Computer Aided Drug Design in Epigenetics

2018
PMCID: 5857607
PMID: 29594101
DOI: 10.3389/fchem.2018.00057

[…] e 4GQ4 and 4GO8, respectively) were used as query (Shi et al., ; He et al., ). An in-house library comprising ~1,600 existing drugs was aligned onto the query to perform 3D similarity searching using SHAFTS (Liu et al., ; Lu et al., ). A set of 12 top ranked compounds with SHAFTS similarity scores >1.2 (maximum 2.0) were selected for primary validation, which indicated that loperamide, previously […]

library_books

PTS: a pharmaceutical target seeker

2017
PMCID: 5750839
DOI: 10.1093/database/bax095

[…] g availability of bioassay data (). SEA () and SuperPred () are typical ligand-based approaches that use ligand databases and compound topological (2D) similarity measurements. Other methods, such as Chemmapper (), Superimpose () and wwLigCSRre () use 3D structure similarity metric to predict protein targets. 2D and 3D similarity measurements are complimentary, and 3D similarity measurements seem […]

library_books

Predicting the Reliability of Drug target Interaction Predictions with Maximum Coverage of Target Space

2017
Sci Rep
PMCID: 5476590
PMID: 28630414
DOI: 10.1038/s41598-017-04264-w

[…] ery and database molecules are generally referred to as test and training sets, respectively. There are fewer methods in the ligand-centric category and these are based on molecular similarity (e.g., ChemMapper, ElectroShape Polypharmacology server) or on the similarity of bioactivity spectra (e.g. COMPARE). It is worth noting that not all methods employing molecular similarity are ligand-centric. […]

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Structure Guided Design of C4 alkyl 1,4 dihydro 2H pyrimido[4,5 d][1,3]oxazin 2 ones as Potent and Mutant Selective Epidermal Growth Factor Receptor (EGFR) L858R/T790M Inhibitors

2017
Sci Rep
PMCID: 5476563
PMID: 28630494
DOI: 10.1038/s41598-017-04184-9
call_split See protocol

[…] hed, the covalently modified inhibitor-kinase complexes were minimized in water solvent using MacroModel application with flexible ligand and constrained protein.The scaffold hopping was conducted by SHAFTS, . The query molecule is the docked pose of compound 9 obtained from the above docking study. The aligned pose of compound 16a (shown in Fig. ) was generated by fast 3D similarity calculation o […]

library_books

The polypharmacology browser: a web based multi fingerprint target prediction tool using ChEMBL bioactivity data

2017
J Cheminform
PMCID: 5319934
PMID: 28270862
DOI: 10.1186/s13321-017-0199-x

[…] ully ran target predictions for CIS22a using six of the fourteen target prediction web-based tools listed in Table . Results comparable to PPB were obtained with SwissTarget, SuperPred, TargetHunter, ChemMapper and ChEMBLPred. On the other hand, SEA only returned a single, correct target, and PharmMapper did not predict any of the tested targets. […]


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ChemMapper institution(s)
School of Information Science and Engineering, Shanghai Key Laboratory of New Drug Design, State Key Laboratory of Bioreactor Engineering, School of Pharmacy, East China University of Science and Technology, Shanghai, China

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