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DSX specifications

Information


Unique identifier OMICS_25639
Name DSX
Alternative names DrugScore eXtended, DrugScoreX, DSX-online
Interface Web user interface
Restrictions to use Academic or non-commercial use
Input data A protein file and a ligand file.
Computer skills Basic
Version 0.88
Stability Stable
Registration required Yes
Maintained Yes

Maintainer


  • person_outline Gerhard Klebe <>

Information


Unique identifier OMICS_25639
Name DSX
Alternative names DrugScore eXtended, DrugScoreX, DSX-online
Software type Application/Script
Interface Command line interface
Restrictions to use Academic or non-commercial use
Operating system Unix/Linux, Mac OS
Computer skills Advanced
Stability Stable
Maintained Yes

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Maintainer


  • person_outline Gerhard Klebe <>

Publication for DrugScore eXtended

DSX in publications

 (9)
PMCID: 5794923
PMID: 29391452
DOI: 10.1038/s41598-018-20388-z

[…] interactions through the hydrophobic and the hydrogen bonding terms in addition to a solvation/desolvation contribution. the second scoring function applied is the knowledge-based function dsx. our implementation of dsx is an approach of computing a per-contact score (designated as pc-score) and is formulated as weighted field energy divided by the number atom-atom interactions […]

PMCID: 5133775
PMID: 27792169
DOI: 10.3390/ijms17111748

[…] vp40. the best autodock vina docking score for both proteins was considered and subjected to further analysis. in particular, the molecular interaction field (mif) strategy-based rescoring function, drugscore extended, was employed. in order to set an energy cut-off so as to select the best virtual hits, the same autodock vina protocol was carried out for the 10 active compounds […]

PMCID: 5029662
PMID: 27009862
DOI: 10.18632/oncotarget.8180

[…] using this domain as a receptor and 13,066 structures from 11,421 molecules from the in man subset of the zinc12 database as ligands. the docking scores that we obtained with autodock vina and dsx_089 were normalized (figure ) and used to generate consensus zscore values for each ligand. based on the distribution of these values, we made unbiased identifications of 12 compounds […]

PMCID: 4468813
PMID: 26082804
DOI: 10.1186/s13321-015-0067-5

[…] molecular mechanics force fields such as charmm [] and gromacs [], empirical methods implemented in glide [] and autodock [], and knowledge-based potentials, e.g. drugscore [] and its successor, dsx []. as a result of molecular docking, conformational poses generated from a large number of trials within a search space are ranked and the top-ranked conformation is selected as a putative […]

PMCID: 4291136
PMID: 25610645
DOI: 10.1155/2014/162150

[…] processes such as inflammatory diseases and cancer. this study explored the performance of eleven scoring functions (d-score, g-score, chemscore, f-score, pmf-score, posescore, rankscore, dsx, and x-score and scoring functions of autodock4.1 and autodockvina). their performance was judged by calculation of their correlations to experimental binding affinities of 3d ligand-enzyme […]


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DSX institution(s)
Department of Pharmaceutical Chemistry, Philipps-Universitat Marburg, Marburg, Germany

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