KiDoQ – Prediction of Dihydrodipicolinate synthase inhibtors using Docking and QSAR

KiDoQ

:: DESCRIPTION

KiDoQ, a web server has been developed to serve scientific community working in the field of designing inhibitors against Dihydrodipicolinate synthase (DHDPS), a potential drug target enzyme of a unique bacterial DAP/Lysine pathway.

::DEVELOPER

KiDoQ team

:: SCREENSHOTS

N/A

:: REQUIREMENTS

  • Web Browser

:: DOWNLOAD

 NO

:: MORE INFORMATION

Citation

BMC Bioinformatics. 2010 Mar 11;11:125. doi: 10.1186/1471-2105-11-125.
KiDoQ: using docking based energy scores to develop ligand based model for predicting antibacterials.
Garg A1, Tewari R, Raghava GP.

Pentacle 1.0.7 – Advanced Alignment-Independent 3D QSAR

Pentacle 1.0.7

:: DESCRIPTION

Pentacle is an advanced software tool for obtaining alignment-independent 3D quantitative structure-activity relationships. The program starts from a set of structures, computing highly relevant 3D maps of interaction energies between the molecule and chemical probes (GRID based Molecular Interaction Fields, or MIFs). Pentacle automatically encodes these maps into GRID Independent Descriptors (GRIND and GRIND2 descriptors), which are independent of the alignment of the series, thus bypassing one of the most time-consuming aspects of traditional 3D QSAR.

::DEVELOPER

Computer-Assisted Drug Design laboratory

:: SCREENSHOTS

:: REQUIREMENTS

  • Windows

:: DOWNLOAD

   Pentacle

:: MORE INFORMATION

Citation

J Chem Inf Model. 2009 Sep;49(9):2129-38.
Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening.
Durán A, Zamora I, Pastor M.