More than 970 million chemicals suitable for study as potential new drugs.

By Johan73 · Jul 6, 2009 · ·
  1. Johan73
    Swiss scientists say they have determined there are more than 970 million chemicals suitable for study as potential new drugs.

    Professor Jean-Louis Reymond and researcher Lorenz Blum, both of the University of Berne, said their study has produced the largest publicly available database of virtual molecules ever reported.

    The researchers said the rules of chemical bonding allow simple elements such as carbon, hydrogen, oxygen, nitrogen and fluorine to potentially form millions of different molecules. They said the so-called "chemical universe" has an enormous potential for drug discovery, particularly for identifying so-called "small molecules" consisting of 10 to 50 atoms. Until now, however, scientists had not attempted a comprehensive analysis of the molecules that populate chemical space.
    In their report, Reymond and Blum describe development of a new searchable database that scientists can use in the quest for new drugs. It consists of all molecules containing as many as 13 atoms of carbon, nitrogen, oxygen, sulfur and chlorine under rules that define chemical stability and synthetic feasibility

    The researchers said the majority of the structures they identified have never been produced in the lab and some might lead to new drugs for fighting disease.

    They report their study in the Journal of the American Chemical Society.

    BERNE, Switzerland, July 6, 2009 (UPI)

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  1. Johan73
    Swim found the study mentioned in the article, it is at [noparse][/noparse], but it is not free. The title is "970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-1"

    So if any swiy's have a subscription maybe they could see what it says. Swim knows a swim who might have a subscription and will check it out.

    edit: the paper has been found and uploaded to the file archive here.
  2. Alfa
  3. Johan73
    [IMGR=WHITE][/IMGR][SIZE="+1"]The paper has been uploaded to the file archive here[/SIZE]

    The paper introduction is:
    One of the most important chemical issues in drug discovery is innovation, in particular at the level of small organic fragments that can provide new lead structures. The search for novel molecules can be assisted by in silico methods such as enumeration of chemical space breeding of molecules by genetic algorithms, and analysis of molecular scaffolds. We recently proposed an exhaustive enumeration approach for small organic molecules by assembling the chemical universe database GDB-11,6 which describes the 26.4 million structures containing up to 11 atoms of C, N, O, and F that satisfy simple chemical stability and synthetic feasibility rules. We now report GDB-13, which enumerates in a similar manner small organic molecules containing up to 13 atoms of C, N, O, S, and Cl. With 977 468 314 structures, GDB-13 is the largest freely available small molecule database to date.​

    Also since it says the GDB-13 is freely distributable, swim searched for it and found it at [noparse][/noparse] The entire file is about 2.6GB, but subsections are available for download as well.

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