- An introduction to chemoinformatics
Chemoinformatics is a field of study that combines chemistry, computer, and information sciences.
In addition to inferring simple information like systematic names and chemical formulas, primary applications of this field include the storage, indexation, and mining of information related to chemical structures such as molecular functional groups, docking sites, chemical, and physical properties.
In this workshop, introductory topics related to the field of chemoinformatics will be explored using python.
Firstly, various molecule computational representations will be approached, being followed by similarity and substructure matching techniques using molecular fingerprints, SMARTS notations, and Scaffolds.
The workshop will also focus on analyzing large datasets of compounds resorting to both unsupervised and supervised exploration using Machine and Deep Learning techniques.
Given by João Capela, João Correia, and Tiago Sousa