Tutorials in Chemoinformatics by Alexandre Varnek

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.

Show description

Read Online or Download Tutorials in Chemoinformatics PDF

Similar analytic chemistry books

Electrogenerated Chemiluminescence (Monographs in Electroanalytical Chemistry and Electrochemistry Series)

The 1st complete resource in this ever-expanding analytical technology, this reference explores contemporary advances within the instrumentation, layout, and alertness of strategies using electrogenerated chemiluminescence (ECL)-examining the use and impression of ECL-based assays in medical diagnostics, lifestyles technology study, environmental checking out, foodstuff and water assessment, and the detection of biowarfare brokers.

Key Concepts in Environmental Chemistry

Key innovations in Environmental Chemistry offers a latest and concise creation to environmental chemistry ideas and the dynamic nature of environmental platforms. It bargains an excessive, one-semester exam of chosen strategies encountered during this box of research and offers built-in instruments in explaining advanced chemical difficulties of environmental value.

Nachweisvermögen von Analysenverfahren: Objektive Bewertung und Ergebnisinterpretation (German Edition)

Die grundsätzlichen Möglichkeiten und Grenzen der Bewertung des Nachweisvermögens von Analysenverfahren und -ergebnissen werden dargestellt. Diesbezügliche Leistungskriterien haben Bedeutung für die Auswahl und den Vergleich von Verfahren für die Spurenanalyse inbezug auf praktische Aufgabenstellungen, die Interpretation von Analysenergebnissen sowie die Entwicklung, Optimierung und Validierung von Analysenverfahren.

Chemical Drug Design

Chemical Drug layout presents a compact assessment on contemporary advances during this quickly constructing box. With contributions on in silico drug layout, average product established compounds, in addition to on ligand- and structure-based techniques, the authors current leading edge tools and strategies for selecting and synthetically designing novel medications.

Extra resources for Tutorials in Chemoinformatics

Sample text

Download PDF sample

Rated 4.79 of 5 – based on 11 votes