Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F18%3A73593947" target="_blank" >RIV/61989592:15110/18:73593947 - isvavai.cz</a>

Result on the web

<a href="https://apps.webofknowledge.com/full_record.do?product=WOS&search_mode=GeneralSearch&qid=13&SID=E49vWjmiOCcIVNcWJeQ&page=1&doc=1" target="_blank" >https://apps.webofknowledge.com/full_record.do?product=WOS&search_mode=GeneralSearch&qid=13&SID=E49vWjmiOCcIVNcWJeQ&page=1&doc=1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/molecules23123094" target="_blank" >10.3390/molecules23123094</a>

Result language

angličtina

Original language name

Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

Original language description

Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore modeling tools, and these have a lot of restrictions, e.g., using a template molecule for alignment. We developed a new approach to 3D pharmacophore representation and matching which does not require pharmacophore alignment. This representation can be used to quickly find identical pharmacophores in a given set. Based on this representation, a 3D pharmacophore ligand-based modeling approach to search for pharmacophores which preferably match active compounds and do not match inactive ones was developed. The approach searches for 3D pharmacophore models starting from 2D structures of available active and inactive compounds. The implemented approach was successfully applied for several retrospective studies. The results were compared to a 2D similarity search, demonstrating some of the advantages of the developed 3D pharmacophore models. Also, the generated 3D pharmacophore models were able to match the 3D poses of known ligands from their protein-ligand complexes, confirming the validity of the models. The developed approach is available as an open-source software tool: http://www.qsar4u.com/pages/pmapper.php and https://github.com/meddwl/psearch.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10608 - Biochemistry and molecular biology

Project

<a href="/en/project/LTARF18013" target="_blank" >LTARF18013: Improve the output of primary screening of biologically active compounds using computational models</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

MOLECULES

ISSN

1420-3049

e-ISSN

—

Volume of the periodical

23

Issue of the periodical within the volume

12

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

"nestránkováno"

UT code for WoS article

000454523000044

EID of the result in the Scopus database

2-s2.0-85057470675