Rezension: Chemoinformatics ‐ Basic Concepts and Methods. Buch von Thomas Engel, Johann Gasteiger.doi:10.1002/nadc.20194092207Anselm HornJohn Wiley & Sons, LtdNachrichten aus der Chemie
those methods that are suitable for the processing of large databases of compounds. The initial focus is on the representation of structures in databases and searching techniques since many methods in chemoinformatics build on these basic techniques. Subsequent sections of the chapter focus on the anal...
In the last decade crime situation has changed dramatically and forensic science must be fitted to current challenges (e.g. cybercrime) at its best. Keeping the forensics up to date, it is essential to perform research projects for the development of new and powerful methods. Over the course ...
Chapter 13 - Computational methods (in silico) and stem cells as alternatives to animals in research Nishant Tyagi, Subodh Kumar, ... Yogesh Kumar VermaPages 389-421Purchase View chapter View abstract Select Chapter 14 - An introduction to BLAST: applications for computer-aided drug design an...
[1]. One approach to increase the likelihood of finding new hit compounds is presented by the computational generation of virtual chemical libraries to be used in various virtual screening methods. Thus, many researchers are developing new de novo chemical libraries and libraries “make-on-demand”...
CADD has an important role and exhibits high success rates for the identification of the hit compounds32. The CADD methodology has two related concepts: ligand/hit optimization and ligand/hit identification. Methods hitting identification/optimization are based on the efficiency of the virtual screening...
2.2. In silico methods in drug design In the past, there were three main concepts to denote different stages of scientific research in pharmacology and pharmacy: "in cerebro", "in vitro" and "in vivo".18 The first characterized scientific ideas regarding the development of the drug, the ...
However, galangin also has disadvantages, in particular poor bioavailability and solubility. To overcome these limitations, the primary structure of galangin was modified with various functional groups and computational drug design methods were applied to develop potential inhibitors for the human T-cell...
Also presented are different methods for describing molecular chirality and conformational parameters and for predicting the drug-like character and basic ADME properties of compounds based on modeling their putative interactions with cytochrome P450 isoforms.\nState-of-the-art and user-friendly, ...
They detail methods for describing molecular chirality and conformational parameters, and for predicting the drug-like character and basic ADME properties of compounds by modeling their putative interactions with cytochrome P450 isoforms. The book will be of interest to computational and medicinal chemists...