Chemoinformatics is a relatively recent approach to chemistry based on computational analysis to analyze data about chemical and molecular structures. An examination of data helps in determining the relationship among chemical structures, chemical characteristics, and molecular activity of new drugs. Chemoinformatics is an in-silico technique, which implies that it is a type of scientific investigation that is done with the help of computers and simulations. A typical drug development process begins by selecting a disease to target, followed by the search for potential compounds and molecules that can be used to cure or reduce the severity of the disease. This is accomplished by screening the different procedures for examining the efficacy of various compounds and molecules in stopping a biochemical mechanism. It leads to significant improvement in terms of cost, time, and difficulty in discovery of new drugs. The different techniques used in chemoinformatics are virtual screening, high throughput screening (HTS), and in silico ADMET. This book is a valuable compilation of topics, ranging from the basic to the most complex advancements in the field of chemoinformatics. It aims to serve as a resource guide for students and experts alike.