Virtual Screening by Sotriffer C.

By Sotriffer C.

Show description

Read Online or Download Virtual Screening PDF

Similar chemistry books

Recent Developments in Carbocation and Onium Ion Chemistry (Acs Symposium Series 965)

The quantity is a suite of twenty-two chapters written through prime specialists and lively researchers within the box targeting a number of features of carbocation and onium ion chemistry. those comprise good ion NMR reviews, solvolytic and kinetic experiences, computational paintings, and synthetic/preparative elements.

Organometallics and Related Molecules for Energy Conversion

This booklet offers a serious point of view of the functions of organometallic compounds (including people with steel or metalloid components) and different similar steel complexes as flexible practical fabrics within the transformation of sunshine into electrical energy (solar strength conversion) and electrical energy into gentle (light new release in mild emitting diode), cut back carbon dioxide to worthwhile chemical substances, in addition to within the secure and effective creation and usage of hydrogen, which serves as an strength garage medium (i.

Extra info for Virtual Screening

Example text

However, with every additional heavy atom the number of possible structures grows exponentially due to the combinatorial explosion of enumeration. Thus, it is estimated that with less than 30 heavy atoms more than 1063 molecules with a molecular weight of less than 500 can be generated, predicted to be stable at room temperature and stable toward oxygen and water [6]. Compared to the estimated number of atoms in the entire observable universe (1080), it seems that for all practical purposes chemical space is infinite and any attempt to fully capture it even with computational methods appears to be futile.

2 million chemicals [122] and DrugBank covering almost 4800 drugs [123]. Several commercial databases of annotated compound libraries exist, mostly compiled from literature and patent sources. The StARLITe database (now ChEMBL) is a large collection of chemicals mined from literature, including target and bioactivity information for 500 000 compounds. The WOMBAT (World of Molecular Bioactivity) database from Sunset Molecular contains 300 000 molecular entries associated with biological activities and target information [124].

Recently, a hierarchical classification system, Scaffold Tree, has been described [53]. Each level of the hierarchy consists of well-defined chemical substructures by iteratively removing rings from the molecular framework. Prioritization rules ensure that peripheral rings are removed first to achieve unique classification trees. Besides the benefit of its visually intuitive presentation of the scaffold tree, potential applications of this method are the detection of potential chemical series from screening hits on the basis of their hierarchical classification and the retrosynthetic combinatorial analysis of library compounds to identify the scaffolds that have been most likely used.

Download PDF sample

Rated 4.17 of 5 – based on 42 votes