This book is the result of several years of effort to learn the methods of predicting the toxicity and medicinal properties of substances and compounds, which the authors have obtained through participation in various training courses in person. After gaining the ability to teach these materials, they wrote the resulting book based on the knowledge gained through participating and holding courses. This book can be used as a research guide for a large number of fields of study such as: toxicology, different trends in chemistry and biology, health fields, pharmacy, research, molecular research, research bioinformatics, different nano trends and other fields be employed. In this book, an attempt has been made to explain all the theoretical concepts needed to implement a molecular docking project in a simple language. In addition, downloading and installing different software and using online servers were provided along with video training. It can be used for all students, professors and all those interested in new sciences in the field of biotechnology.