Analysis of Drug like Small Molecule using ChemmineR: A Cheminformatics Toolkit for R

ChemmineR is a cheminformatics package for analysing drug-like small molecule data in R. In addition, ChemmineR offers visualization functions for compound clustering results and chemical structures. The integration of chemoinformatic tools with the R programming environment has many advantages, such as easy access to a wide spectrum of statistical methods, machine learning algorithms and graphic utilities.

This 3-day workshop aims to equip participants with the essential skills and knowledge to effectively analyze drug-like small molecules using ChemmineR, a powerful cheminformatics toolkit for R. By the end of the workshop, attendees will proficiently predict physicochemical/structural properties, conduct structural similarity searching, and perform classification and clustering of compound libraries. Furthermore, participants will learn how to utilize visualization functions for interpreting compound clustering results and chemical structures.

Day 1:

• Chemical databases and ChemmineR tool
• Overview of Chemical Databases
• Overview of ChemmineR tool

Day 2:

• Bioconductor package
• Overview of Bioconductor package
• Installation of Bioconductor package

Day 3:

• Chemical properties prediction and visualization
• Structural properties similarity searching
• Molecular visualization