Welcome to Cosian Webserver

Cosian (Combinatorial Similarity Analysis) is a pipeline that combines different OpenSource similarity algorithm, to provide you better results when screening a virtual library of compound.

-> Input a single reference structure and a bank of molecule to screen with respect to the reference structure (both input must be formated in molfile).
-> Select the combination that you wish
-> Tick the superimposition option if you wish to align similar molecules on the reference one, and select a threshold to be outreached before performing superimposition.

HOSTED BY : Centre de Biologie Structurale (CBS) in Montpellier - France, under the authority of INSERM, CNRS & Université de Montpellier.

 User Input : 

Reference_structure.mol2 :    

Molecules_to_screen.mol2 :    

Select your similarity combination Hybrid Fast Tanimoto only Shape only Rmsd only                 

Superimpose similar molecules on the reference (may take some time ...)

Alignement Threshold :

          

Molfile input

Reference structure file : Must contain only ONE single molecule

Molecules to screen file : Must contain at least one molecular structure and up to 100

Files must be formated in MOL2 v3000 format

Similarity Combinations Informations

HYBRID:
The full hybrid combination of different metrics :
-> ISIDA Tanimoto (Variable length fingerprints)
-> Open Babel ECFP2 (Defined length fingerprints)
-> SHAFTS hybrid (Pharmacophoric features + Shape complementarity)
-> LigCSRre zscore (RMSD significance value)


FAST :
A faster hybrid combination composed of:
-> LigCSRre zscore (RMSD significance value)
-> Open Babel ECFP2 (Defined length fingerprints)


TANIMOTO ONLY:
A combination of Tanimoto metrics composed of :
-> ISIDA Tanimoto (Variable length fingerprints)
-> Open Babel ECFP2 (Defined length fingerprints)


SHAPE ONLY :
A combination of shape metrics composed of :
-> LSalign Rigid PCscore8 (RMSD value)
-> LSalign Rigid Pval8 (RMSD significance value)
-> SHAFTS shape (Shape complementarity)


RMSD ONLY :
A combination of shape metrics composed of :
-> ISIDA RMSfrag (Variable length not bit-like fingerprints)
-> LigCSRre zscore (RMSD significance value)

For any kind of remarks, bug or problem, please feel free to contact me.


If you wish to use this software with more than 100 molecules, go to the download page and download the stand-alone version and install it on you personnal computer under Linux distribution.