Indigo chemoinformatics KB

• T.I. Madzhidov, I.I. Baskin, I.A. Antipin, A.A. Varnek
  Introduction to Chemoinformatics: Textbook. Part 1. Computer Representation of Chemical Structures.
  University of Kazan, Kazan, 2013, 174 pp., ISBN 978-5-00019-131-6.
  This manual is the first of the series "Introduction to Chemoinformatics". It defines the subject of this science, and also provides detailed information about the representation of chemical objects in the form of graphs, descriptors, molecular "fingerprints", linear notations widely used in chemistry SMILES, SLN, InChI, and file formats: MOL, SDF, MOL2, RDF, and others.

• T.I. Madzhidov, I.I. Baskin, A.A. Varnek
  Introduction to Chemoinformatics: Textbook. Part 2. Chemical Databases.
  University of Kazan, Kazan, 2015, 188 pp., ISBN 978-5-00019-429-4.
  This manual is the second in the series "Introduction to chemoinformatics". It provides basic information about the structure of chemical databases and their classification. A separate part is devoted to searching for various types in the databases of chemical compounds, reactions, and Markush structures. A separate chapter is devoted to algorithms for working with graphs. The description of the functionality of the most important chemical databases in chemoinformatics is given: CAS, Reaxys, ChEMBL, ZINC, CSD, and others.

• I.I. Baskin, T.I. Madzhidov, A.A. Varnek
  Introduction to Chemoinformatics: Textbook. Part 3. Structure-Property Modeling.
  University of Kazan, Kazan, 2015, 304 pp., ISBN 978-5-00019-442-3.
  This manual is the third in the series "Introduction to Chemoinformatics". It considers the different stages of building "structure-property" models: calculation of molecular descriptors, use of machine learning methods for building regression and classification models, basic principles of validation and application of models.

• I.I. Baskin, T.I. Madzhidov, A.A. Varnek
  Introduction to Chemoinformatics: Textbook. Part 4. Machine Learning Methods.
  University of Kazan, Kazan, 2016, 330 pp., ISBN 978-5-00019-695-3. This manual is the fourth in the "Introduction to Chemoinformatics" series. It discusses various issues of machine learning and its use in chemoinformatics, namely: the basics of the theory of machine learning, the history of this issue, and describes a large number of machine learning methods. The manual can be considered as an addition and extension of the third part for those who want to better understand the mathematical and algorithmic basis of data analysis methods popular in chemoinformatics.

• I.I. Baskin, T.I. Madzhidov, A.A. Varnek
  Introduction to Chemoinformatics: Textbook. Part 5. Informatics of Chemical Reactions.
  University of Kazan, Kazan, 2017, 244 pp., ISBN 978-5-00019-907-7.
  This manual is the fifth in the series "Introduction to Chemoinformatics". It is devoted to the analysis of information about chemical reactions using machine learning and artificial intelligence methods. It outlines four areas where these methods are actively used: computer methods for synthesis planning, analysis and visualization of reaction data, prediction of quantitative characteristics of reactions, and, finally, catalyst design.

• I.I. Baskin, T.I. Madzhidov, A.A. Varnek
  Introduction into Chemoinformatics: Textbook. Part 6. Chemical Space and Virtual Screening.
  University of Kazan, Kazan, 2019, 240 pp., ISBN 978-5-00130-174-5.
  This manual is the sixth and final one in the "Introduction to Chemoinformatics" series. It provides basic information about the methods of analysis and visualization of the chemical space and the organization of virtual screening of chemical compounds in it to search for new drugs, materials, chemicals with desired properties.