PANTHER – Novel tool to Predict Small Molecule Binding into Proteins

PANTHER

:: DESCRIPTION

PANTHER is a rapid virtual screening method that can evaluate tens of millions of small molecules into selected protein target in 24 hours

::DEVELOPER

Computational Bioscience Laboratory, University of Jyväskylä

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Windows/Linux
  • Python

:: DOWNLOAD

 PANTHER

:: MORE INFORMATION

Citation

Ultrafast protein structure-based virtual screening with Panther.
Niinivehmas SP, Salokas K, Lätti S, Raunio H, Pentikäinen OT.
J Comput Aided Mol Des. 2015 Sep 25.

Drug Gene Budger 1.0 – Identify Drugs and Small Molecules to Regulate Expression of Target Genes

Drug Gene Budger 1.0

:: DESCRIPTION

DGB (Drug Gene Budger) is a web-based and mobile application developed to assist investigators in order to prioritize small molecules that are predicted to maximally influence the expression of their target gene of interest.

::DEVELOPER

Ma’ayan Laboratory

:: SCREENSHOTS

:: REQUIREMENTS

  • iOS/ Android

:: DOWNLOAD

for iOS / for Androd.

:: MORE INFORMATION

Citation

Bioinformatics. 2019 Apr 1;35(7):1247-1248. doi: 10.1093/bioinformatics/bty763.
Drug Gene Budger (DGB): an application for ranking drugs to modulate a specific gene based on transcriptomic signatures.
Wang Z, He E, Sani K, Jagodnik KM, Silverstein MC, Ma’ayan A

SEABED – Small molEcule Activity scanner

SEABED

:: DESCRIPTION

SEABED (Small molEcule Activity scanner weB servicE-baseD) is a web-server that automates different tools for virtual screening, including classical QSAR, with a large variety of machine learning tools, and docking, with many tools for target and binding characterization.

::DEVELOPER

SEABED team

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Web Browser

:: DOWNLOAD

 NO

:: MORE INFORMATION

Citation:

SEABED: Small molEcule Activity scanner weB servicE-baseD.
Fenollosa C, Otón M, Andrio P, Cortés J, Orozco M, Go?i JR.
Bioinformatics. 2014 Oct 27. pii: btu709.

EleKit 2 – Electrostatic Similarities between Protein and Small Molecule Ligands

EleKit 2

:: DESCRIPTION

EleKit allows to measure the complementarity in electrostatics between a docked small molecule and a protein receptor.

::DEVELOPER

Structural Bioinformatics Team

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Linux

:: DOWNLOAD

 EleKit

:: MORE INFORMATION

Citation

PLoS One. 2013 Oct 10;8(10):e75762. doi: 10.1371/journal.pone.0075762. eCollection 2013.
Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.
Voet A1, Berenger F, Zhang KY.

MassiveSAR – Small molecule structural similarity analysis and clustering

MassiveSAR

:: DESCRIPTION

MassiveSAR is a software for analysis of high-throughput screening data and generally for analysis of data sets containing multiple chemical compounds. This software is most suitable for finding related chemical structures and for establishing structure-activity relationships (SAR) within experimentally generated molecule sets or libraries of small molecules.

::DEVELOPER

BiochemLabSolutions.com

:: SCREENSHOTS

:: REQUIREMENTS

:: DOWNLOAD

 MassiveSAR

:: MORE INFORMATION