DFG Research Center Matheon - mathematics for key technologies DFG Research Center Matheon, Algorithms and Complexity

COSMOS

Comparing Small Molecules for Similarity

Description

COSMOS is a computer program to compare (small) molecules for 3D similarity by superposition. Given two molecules (as MDL Molfiles) you can compare them for spatial similarity.

In an MDL Molfile (.mdl) the 3D-structure of a molecule can be described. The format is standardized by MDL. For detailled information look at the official description by MDL.

Runtime and precision of the algorithm can be fine tuned using the parameters explained in the description of the algorithm. For drug-like molecules the standard values are recommended.

Input

Parameters

Use standard values
Use the following values

r:
min: max:

s:
min: max:

n:

MDL-File 1:

MDL-File 2:


Some examples for MDL Molfiles

1 2 3 4 5 6 7 8 9 10

Results

Results of screens of a large database [1] of drug-like molecules can be found in [2].

last modified 10/18/05 (www-admin)