Tutorials in Chemoinformatics

<p><b>30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets</b></p> <p>Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. <i>Tutorials in Chemoinformatics</i> contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies.</p> <p>Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website.</p> <p>Key topics and methods covered in <i>Tutorials in Chemoinformatics</i> include:</p> <ul> <li>Data curation and standardization</li> <li>Development and use of chemical databases</li> <li>Structure encoding by molecular descriptors, text strings and binary fingerprints</li> <li>The design of diverse and focused libraries</li> <li>Chemical data analysis and visualization</li> <li>Structure-property/activity modeling (QSAR/QSPR)</li> <li>Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces</li> <li>3D pharmacophores modeling and pharmacological profiling using shape analysis</li> <li>Protein-ligand docking</li> <li>Implementation of algorithms in a high-level programming language</li> </ul> <p><i>Tutorials in Chemoinformatics</i> is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.</p>