In-Silico Lead Discovery Maria A. Miteva Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinformatics and drug design in developing the latest advances of in silico approaches for lead discovery. It contains an overview of structure-based, ligand-based methods and current fragment-based methods as well as examples for successful applications of such methods in discovering new hit/lead molecules for important therapeutic targets. Treatment of receptor flexibility - which is one of the most important challenges for in silico screening today – has also been highlighted in the eBook. Biomedical scientists, biologists and chemists can find valuable information here that could help them to initiate or to complete chemical biology projects with the goal of designing new hit-to-lead molecules or chemical probes for chemogenomics projects.. |
Contents
Chapter 01
| 1 |
Chapter 02
| 20 |
Chapter 03
| 47 |
Chapter 04
| 60 |
Chapter 05
| 84 |
Chapter 06
| 99 |
Chapter 07
| 118 |
Chapter 08
| 144 |
Chapter 09
| 163 |
Chapter 10
| 176 |
| 190 | |
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Common terms and phrases
3D structure ABC transporters active Aided Mol amino acid analysis application approach assay atoms binding affinity binding free energy binding modes binding pocket binding sites Bioinformatics Biol biological Bioorg calculations cancer cavity cell Chem chemical space complex compound collections computational crystal structure Curr database descriptors domain drug design Drug Discov drug discovery drug-like druggable ensemble experimental FBDD filtering fragment screening fragment-based homology model human hydrogen bond hydrophobic identified inhibition inhibitors interfaces ligand binding ligand docking ligand-based Medicinal Chemistry methods Miteva molecular docking molecular dynamics multidrug resistance multiple novel Nucleic Acids Res optimization P-glycoprotein P-gp peptide pharmacophore pharmacophore model potential PPIs prediction properties protein structures protein-ligand docking protein-protein interactions QSAR recent receptor flexibility residues SBVS scaffold scoring functions selected shape silico simulations small molecule solvent strategy studies substrates surface target techniques tool Villoutreix virtual screening visualisation Wang X-ray XIAP