Tag: Compound

CancerIN – Classification and Designing of Anticancer Compounds

CancerIN

:: DESCRIPTION

CancerIN  is a web server developed for predicting anticancer activity of molecules. Similarity based approach has been used for discrimination or classification of anticancer and non-anticancer molecule.

::DEVELOPER

CancerIN team

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Windows / Linux /MacOs
  • Python

:: DOWNLOAD

CancerIN

:: MORE INFORMATION

Citation

Prediction of anticancer molecules using hybrid model developed on molecules screened against NCI-60 cancer cell lines.
Singh H, Kumar R, Singh S, Chaudhary K, Gautam A, Raghava GP.
BMC Cancer. 2016 Feb 9;16:77. doi: 10.1186/s12885-016-2082-y.

Spresso 1.0.3 – Pre-screening Method Based on Compound Decomposition

Spresso 1.0.3

:: DESCRIPTION

Spresso (Speedy PRE-Screening method with Segmented cOmpounds) is a novel structure-based virtual screening method based on compound decomposition.

::DEVELOPER

Akiyama Laboratory, Tokyo Institute of Technology

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Linux /
  • Python
:: DOWNLOAD

Spresso

:: MORE INFORMATION

Citation

Bioinformatics. 2017 Dec 1;33(23):3836-3843. doi: 10.1093/bioinformatics/btx178.
Spresso: an ultrafast compound pre-screening method based on compound decomposition.
Yanagisawa K, Komine S, Suzuki SD, Ohue M, Ishida T, Akiyama Y.

EGFRpred – Classification of Active and Inactive Anti-egfr Compounds

EGFRpred

:: DESCRIPTION

EGFRpred is a web service for the predicting and designing of inhibitors against EGFR (a cell surface receptor whose overexpression is known to cause cancer).

::DEVELOPER

EGFRpred Team

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Web Browser

:: DOWNLOAD

 NO

:: MORE INFORMATION

Citation

QSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forest.
Singh H, Singh S, Singla D, Agarwal SM, Raghava GP.
Biol Direct. 2015 Mar 25;10(1):10.

KegDraw 0.1.15 beta – Draw Compound & Glycan Structures

KegDraw 0.1.15 beta

:: DESCRIPTION

KegDraw is a java application for drawing compound and glycan structures with capabilities to search against the KEGG databases.

::DEVELOPER

Kanehisa Laboratories

:: SCREENSHOTS

:: REQUIREMENTS

  • Windows / Mac /  Linux
  • Java

:: DOWNLOAD

KegDraw

:: MORE INFORMATION

Citation

Glycobiology. 2006 May;16(5):63R-70R. Epub 2005 Jul 13.
KEGG as a glycome informatics resource.
Hashimoto K, Goto S, Kawano S, Aoki-Kinoshita KF, Ueda N, Hamajima M, Kawasaki T, Kanehisa M.