Thursday, October 21, 2010

Pathway analysis

g:Profiler : a web-based toolset for functional profiling of gene lists from large-scale experiments. Easy to use web server
KOBAS web server provides KOBAS (KEGG Orthology-Based Annotation System) functionalities on the web. Besides, it has two helpful management uitilites for user with large set of data to analyze.

GSEA :Gene Set Enrichment Analysis (GSEA) is a computational method that determines whether an a priori defined set of genes shows statistically significant, concordant differences between two biological states.
ErmineJ : ErmineJ performs analyses of gene sets in expression microarray data. A typical goal is to determine whether particular biological pathways are "doing something interesting" in the data

Sunday, February 21, 2010

Computational systems biology-Tool

If Molecular Biology is Tree -System Biology is Forest .System biology is not pathways but networks…stupid. A Pathways is a specific path through the network.The information we are finding represents the “parts” of the system, when we move into the realm of establishing functionality of the system we are determining the blueprints for these part.
Tools & Software in Computational Systems Biology:
1)Cell Designer
2)CellWare 4)E-Cell 6)SmartCell 9)CPN Tools15)Cell Illustrator- Animator

Wednesday, November 11, 2009

Docking With HEX

1. Remove water and other Hetero atoms from receptor using heterocontrol panal or manually. . Remove peptidechain which might not necessary for docking.

2. Open receptor and ligand using file ? open ? receptor and ligand options.

3. Go to Graphics ? Hormonic surface

4. Select apply to Receptor and change display mode polygons and click enable surface.

5. Select apply to ligand and change display mode polywire and click hex mesh.

6. Go to Controls ? orientation control.

7. Select move to ligand and click fit ligand option and then click commit button.

8. Go to controls ? Docking control

9. Select correlation type shape + electrostatic

10. Select post processing type energyminimization

11. Then activate docking.

12. After completion of docking file ? save ? both option to save docked image

13. File ? save ? docking option might be used to save energy details.

14. Message might be saved to see the progress of docking.

Friday, August 14, 2009

Docking software

ArgusLab:Drug design program
Materials Studio: software environment
MOE:Molecular Operating Environment
Hex:Protein-Protein Docking
PCMODEL:common molecular modeling tool

Molecular Docking

In the field of molecular modeling,docking is a method which predicts the preferred orientation of one molecule to a second when boundto each other to form a stablecomplex.Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinitybetween two molecules using for examplescoring functions.

Receptor or host The "receiving" molecule, most commonly a protein or otherbiopolymer.
Ligand or guest The complementary partner molecule which binds to the receptor. Ligands are most often small molecules but could also be another biopolymer.
Docking Computational simulation of a candidate ligand binding to a receptor.
Binding modeThe orientation of the ligand relative to the receptor as well as theconformation of the ligand and receptor when bound to each other.
Pose A candidate binding mode.
ScoringThe process of evaluating a particular pose by counting the number of favorable intermolecular interactions such as hydrogen bonds and hydrophobic contacts.
RankingThe process of classifying which ligands are most likely to interact favorably to a particular receptor based on the predicted free-energy of binding.

Saturday, May 30, 2009

Time to defend from Alzheimer

Every 72 seconds, someone in America develops Alzheimer’so only in America 430,000 cases.  

This annual number is growing rapidly as the population ages. Symptoms include confusion, irritability and aggression, mood swings, language breakdown, long-term memory loss, and the general withdrawal of the sufferer as their senses decline.Gradually, bodily functions are lost, ultimately leading to death

The National Institute on Aging/NIH in collaboration with HBO Documentary Films is presenting The Alzheimer’s Project , a multi-platform (television, web, DVD, and print) 
public health series which takes a look at groundbreaking scientific discoveries and seeks to bring a wider public understanding of Alzheimer's disease research and care.

more info

Saturday, April 4, 2009

Viewing Three Dimensional Structures

BioEditor (Peng Yang, Paul A. Craig, Philip E. Bourne, & David Goodsell, San Diego Supercomputer Center, U.S.A.) - is a tool to bridge the gap between the printed literature and current Internet presentation formats.
This application that can be used to prepare and present structure annotations containing formatted text, graphics, sequence data, and interactive molecular views. It require that MDL Chime be installed. 
Yasara (Gregor Högenauer, Günther Koraimann, & Andreas Kungl [Univ. Graz, Austria]; & Gert Vriend [Univ. Nijmegen, the Netherlands]) is an awesome program for viewing an labeling 3-D structures. To visual your own pdb structure right click and chose open with (Yasara). This free program is part of a more extensive molecular modeling package.
NOC (Chenmengen & Cang, Institute of Biophysics, Chinese Academy of Sciences [IBP-CAS]) is a program to model/build, visualize and analysis protein structure and includes: easy addition/delete of water and heteroatoms, comparison of similar structures, predict possible motifs (sites) in the molecule, high quality rendering and many types of output (such as TIFF, PNG, BMP), and WYSIWYG labeling method.
ArgusLab (Mark A. Thompson, Planaria Software LLC, Seattle, U.S.A.) is an incredible molecular modeling, graphics, and drug design program.
RasMol is software for looking at molecular structures. It is very fast: rotating a protein or DNA molecule shows its 3D structure. 
Deep View (Swiss-PdbViewer) is an application that provides a user friendly interface allowing to analyze several proteins at the same time. The proteins can be superimposed in order to deduce structural alignments and compare their active sites or any other relevant parts. Amino acid mutations, H-bonds, angles and distances between atoms are easy to obtain thanks to the intuitive graphic and menu interface Scion Image may be used to capture, display, analyze, enhance, measure, annotate, and output images.
MOLMOL is a molecular graphics program for displaying, analyzing, and manipulating the three-dimensional structure of biological macromolecules, with special emphasis on the study of protein or DNA structures determined by NMR.
Biodesigner is a molecular modeling and visualization program for personal computers which is capable of creating homologous models of proteins, evaluate, and refine the models. 
RasTop - RasTop is a molecular visualization software adapted from the program RasMol by wrapping a user-friendly graphical interface around the "RasMol molecular engine". The software allows several molecules to be opened in the same window and several windows to be opened at the same time. Through an extended menu and a command panel, users can manipulate numerous molecules rapidly and learn about them. Work sessions are saved in script format and are fully regenerated with a simple mouse click.