C.H.I.P.S. HOME PAGE
PHARMACEUTICAL SUBJECT LIST
TITLE LIST
MANUAL ORDER FORM
ONLINE ORDER FORM
QUESTIONS COMMENTS

Chemoinformatics Reference
from C.H.I.P.S.

Chemoinformatics Approaches to Virtual Screening
edited by Alexandre Varnek

Chemoinformatics Approaches to Virtual Screening summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries.

The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline.

The approaches rely on chemoinformatics concepts such as:

  • representation of molecules using multiple descriptors of chemical structures
  • advanced chemical similarity calculations in multidimensional descriptor spaces
  • the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models
  • the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction
  • the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery

The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design.

Contents

  1. Fragment descriptors in SAR/QSAR/QSPR studies, molecular similarity analysis and in virtual screening
  2. Topological pharmacophores
  3. Tharmacophore-based virtual screening in drug discovery
  4. Molecular similarity analysis in virtual screening
  5. Molecular field topology analysis in drug design and virtual screening
  6. Probabilistic approaches in activity prediction
  7. Fragment-based de novo design of drug-like molecules
  8. Early ADMET predictions: a toy or a tool?
  9. Compound library design-principles and applications
  10. Integrated chemo- and bioinformatics approaches to virtual screening

Index

click here to see books videos cd-roms of related interest

ORDER NOW

Chemoinformatics Approaches to Virtual Screening
edited by Alexandre Varnek
2008 338 pages $188.00 + shipping
Texas residents please add 6.75 % sales tax

copyright © 1997-2010 Culinary and Hospitality Industry Publications Services