By Alexandre Varnek
30 tutorials and greater than a hundred workouts in chemoinformatics, supported via on-line software program and knowledge sets
Chemoinformatics is customary in either educational and commercial chemical and biochemical learn around the world. but, till this distinctive advisor, there have been no books providing useful workouts in chemoinformatics equipment. Tutorials in Chemoinformatics includes greater than a hundred workouts in 30 tutorials exploring key themes and techniques within the box. It takes an utilized method of the topic with a robust emphasis on problem-solving and computational methodologies.
Each instructional is self-contained and comprises routines for college students to paintings via utilizing quite a few software program applications. nearly all of the tutorials are divided into 3 sections dedicated to theoretical historical past, set of rules description and software program functions, 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 constructed by way of the authors, open-source courses and advertisement courses that are on hand at no cost or at a modest fee to lecturers. The in-house software program and information units can be found on a committed significant other website.
Key themes and strategies coated in Tutorials in Chemoinformatics include:
- Data curation and standardization
- Development and use of chemical databases
- Structure encoding through molecular descriptors, textual content strings and binary fingerprints
- The layout of numerous and concentrated libraries
- Chemical info research and visualization
- Structure-property/activity modeling (QSAR/QSPR)
- Ensemble modeling methods, 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 complex undergraduate and graduate classes in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. it's also a useful operating source for medicinal chemists, educational researchers and commercial chemists trying to increase their chemoinformatics skills.
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