Describing the characteristics and limitations of key algorithms, this book covers all aspects of chemoinformatics, including structure representation, molecular descriptors, similarity search, virtual screening, structure-property model generation and validation, and other important topics. Each chapter presents the problems that motivate the algorithm, a brief history of the algorithm, the most commonly used algorithm to solve the problem discussed, the pseudocode and its implementation, an illustration of the algorithm, and the advantages and disadvantages of using the algorithm. This book is essential for researchers and students in chemistry, computer science, and bioinformatics.
