By Alexandre Varnek
30 tutorials and greater than a hundred routines in chemoinformatics, supported via on-line software program and knowledge sets
Chemoinformatics is widespread in either educational and commercial chemical and biochemical learn world wide. but, till this special advisor, there have been no books supplying sensible workouts in chemoinformatics tools. Tutorials in Chemoinformatics comprises greater than a hundred workouts in 30 tutorials exploring key subject matters and techniques within the box. It takes an utilized method of the topic with a powerful emphasis on problem-solving and computational methodologies.
Each educational is self-contained and includes routines for college students to paintings via utilizing various software program programs. the vast majority of the tutorials are divided into 3 sections dedicated to theoretical historical past, set of rules description and software program purposes, respectively, with the latter part offering step by step software program directions. all through, 3 different types of software program instruments are used: in-house courses built through the authors, open-source courses and advertisement courses that are on hand at no cost or at a modest rate to teachers. The in-house software program and knowledge units can be found on a devoted spouse website.
Key subject matters and techniques coated in Tutorials in Chemoinformatics include:
- Data curation and standardization
- Development and use of chemical databases
- Structure encoding by means of molecular descriptors, textual content strings and binary fingerprints
- The layout of various and targeted libraries
- Chemical information research and visualization
- Structure-property/activity modeling (QSAR/QSPR)
- Ensemble modeling ways, together with bagging, boosting, stacking and random subspaces
- 3D pharmacophores modeling and pharmacological profiling utilizing form analysis
- Protein-ligand docking
- Implementation of algorithms in a high-level programming language
Tutorials in Chemoinformatics is a perfect supplementary textual content for complicated undergraduate and graduate classes in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. it's also a important operating source for medicinal chemists, educational researchers and business chemists trying to increase their chemoinformatics skills.
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Tutorials in Chemoinformatics by Alexandre Varnek