Note: The following is a summary about virtual screening from Leach and Gillet [2007], chapter 8. Virtual screening is the computational analogue of biological screening. Its aim is to filter a set of molecules by scoring and ranking these structures using computational procedures to help researchers take decisions on the tasks being carried out, … Continue reading Introduction to Virtual Screening
Tag: chemoinformatics
Tanimoto Molecular Similarity Experiment
One way to rank and filter molecules from a larger set is to use similarity coefficients. One such way is by using Tanimoto. The experiment below runs similarity tests on a number of molecules using RDKit libraries (http://www.rdkit.org) and Python. Installing RDKit To install RDKit on Ubuntu 14.04 desktop OS, do: sudo apt-get install python-rdkit … Continue reading Tanimoto Molecular Similarity Experiment