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.

Aim

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.

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Workshop Objectives

To predict the physicochemical/structural properties, structural similarity searching, classification and clustering of compound libraries
To visualize the functions for compound clustering results and chemical structures.

Workshop Structure

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

Participant’s Eligibility

Undergraduate degree in Environmental Science, Chemical Engineering, or related fields.
Professionals in the energy sector or agricultural industries.
Individuals with a keen interest in renewable energy and sustainable practices.

Important Dates

Registration Ends

2024-07-11
Indian Standard Timing 07:00 PM

Workshop Dates

2024-07-11 to 2024-07-13
Indian Standard Timing 08:00 PM onwards

Workshop Outcomes

Proficiency in analyzing drug-like small molecules using ChemmineR.
Enhanced understanding of physicochemical properties and structural similarity searching.
Ability to perform classification and clustering of compound libraries.
Competence in visualizing compound clustering results and chemical structures.
Hands-on experience in utilizing ChemmineR for cheminformatics analysis.