alchemoinformatics.blogspot.com
alchemoinformatics: Job position: modeling the interaction of genetic and environmental factors in autoimmune diseases
http://alchemoinformatics.blogspot.com/2011/01/job-position-modeling-interaction-of.html
Tuesday, 4 January 2011. Job position: modeling the interaction of genetic and environmental factors in autoimmune diseases. Not exactly drug design (not yet): a grant is available for modeling the interaction of genetic environmental factors in autoimmune diseases. Deadline for application is Jan 11, 12AM Italy timezone. Please send directly an email to Enrico Pieroni if interested ( ep@crs4.it. Subscribe to: Post Comments (Atom). Originally derived from the Old Persian word Kimia. The Horrifying Future...
alchemoinformatics.blogspot.com
alchemoinformatics: May 2011
http://alchemoinformatics.blogspot.com/2011_05_01_archive.html
Saturday, 28 May 2011. PepMMsMIMIC paper is out. Paper now can be accessed from the Nucleic Acid Research website. Subscribe to: Posts (Atom). Originally derived from the Old Persian word Kimia. Meaning gold, later arabized as (Arabic: al-kimi), and from the recent word informatics. Is both a philosophy and an ancient practice focused on the attempt to change chemical information into gold. PepMMsMIMIC paper is out. Blue Obelisk Exchange - Questions Feed. Chemical blogspace - BO posts.
alchemoinformatics.blogspot.com
alchemoinformatics: MAISTAS: a tool for automatic structural evaluation of alternative splicing products
http://alchemoinformatics.blogspot.com/2011/04/maistas-tool-for-automatic-structural.html
Tuesday, 19 April 2011. MAISTAS: a tool for automatic structural evaluation of alternative splicing products. MAISTAS: a tool for automatic structural evaluation of alternative splicing products. Matteo Floris 1, Domenico Raimondo 2, Guido Leoni 2, Massimiliano Orsini 1, Paolo Marcatili 2 and Anna Tramontano 3,4. 1 CRS4-Bioinformatics Laboratory, c/o Sardegna Ricerche Scientific Park, Pula, 09010 Cagliari, Italy. Received October 26, 2010. Revision received March 17, 2011. Accepted March 22, 2011. Blue O...
alchemoinformatics.blogspot.com
alchemoinformatics: pepMMsMIMIC paper is out
http://alchemoinformatics.blogspot.com/2011/05/pepmmsmimic-paper-is-out.html
Saturday, 28 May 2011. PepMMsMIMIC paper is out. Paper now can be accessed from the Nucleic Acid Research website. 17 November 2011 at 09:16. PepMMsMIMIC paper is out. The pepMMsMIMIC paper now can be accessed from the Nucleic Acid Research website. Pubblicato da Matteo. Advanced Solvent for Grease Trap. Subscribe to: Post Comments (Atom). Originally derived from the Old Persian word Kimia. Meaning gold, later arabized as (Arabic: al-kimi), and from the recent word informatics. PepMMsMIMIC paper is out.
alchemoinformatics.blogspot.com
alchemoinformatics: June 2010
http://alchemoinformatics.blogspot.com/2010_06_01_archive.html
Wednesday, 23 June 2010. Removing duplicates from large SDF files. Maybe there are better solutions, but this worked very well with a random set taken from Pubchem (5.000.000 structures, but I introduced random duplicates, for a total of 120.000.000 structures):. 1) generate your preferred inchis for all the structures in your big SDF, and update the SDF with these inchis (you can use pybel for that). 2) extract PUBCHEM COMPOUND CID from the SDF:. 3) then put inchis and CIDs in the same file:. Originally...
alchemoinformatics.blogspot.com
alchemoinformatics: May 2010
http://alchemoinformatics.blogspot.com/2010_05_01_archive.html
Thursday, 13 May 2010. Which is the "real" RU-486? From a Pubchem search (search term: RU-486, 20 results, 18 RO5):. Friday, 7 May 2010. Which is the "real" RU-486? These images are from ChEBI: http:/ www.ebi.ac.uk/chebi/searchId.do? And http:/ www.ebi.ac.uk/chebi/searchId.do? Subscribe to: Posts (Atom). Originally derived from the Old Persian word Kimia. Meaning gold, later arabized as (Arabic: al-kimi), and from the recent word informatics. Which is the real RU-486? Which is the real RU-486?
alchemoinformatics.blogspot.com
alchemoinformatics: March 2010
http://alchemoinformatics.blogspot.com/2010_03_01_archive.html
Thursday, 25 March 2010. Any other case of "Different InChIs from the Same Molecule"? An experiment with MMsINC 1.0. Some days ago, an InChI bug was highlighted by Rich Apodaca on his blog. Me and Marco Fanton (see Marco Fanton web page. Two molecules ( MMs03263666. That are di-azo compounds (and this confirms the known bug). and no other duplicates. Wednesday, 10 March 2010. About MMsINC data and license. As a comment of a recent post. Egon posted two short questions about MMsINC data and license. A the...
alchemoinformatics.blogspot.com
alchemoinformatics: December 2010
http://alchemoinformatics.blogspot.com/2010_12_01_archive.html
Thursday, 23 December 2010. How to download MMsINC entries for Autodock. Suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. AutoDock 4 uses PDBQT formatted files not only for the receptor but also for the ligand. The PDBQT format is described here. Yesterday I have converted all the MMsINC entries (about 4M) to the PDBQT format. Have a look at this example page. Thursday, 16 December 2010. In hi...
alchemoinformatics.blogspot.com
alchemoinformatics: A novel web-oriented peptidomimetic compound virtual screening tool.
http://alchemoinformatics.blogspot.com/2011/04/novel-web-oriented-peptidomimetic.html
Tuesday, 26 April 2011. A novel web-oriented peptidomimetic compound virtual screening tool. Is a public, web-based virtual screening platform with the aim to suggest chemical. Compounds whose essential elements (pharmacophore) mimic a natural peptide or protein in 3D space which hopefully retain the ability to interact with the biological target and produce the typical biological effect. Starting from the 3D structure of any protein-protein/peptide complex,. PepMMsMIMIC is a novel web-oriented. Database...
