GFscore
| Home | GFscore Run | Explanations | Databases | Example | Links |

 
Diversity filtered library
 
The Diversity database from the National Cancer Institute (NCI), is composed of 1990 compounds. Each compound represents a structural chemical family. For this reason Diversity is an interesting database for development studies. In order to select only "Drug-Like" compounds and simulate a real High-Throughput Docking study we have filtered out the database using derived-Lipinski rules.
 
• SlogP > 7 (Wildman and Crippen, 1999)
• MW < 100 et > 800.
• H donnors > 5
• H acceptors >10
• Number of rotatable bonds > 15
• Contain reactive groups (Oprea, 2000)
• No N or O atom
• Contain linear chains > -(CH2)6CH3
• Contain perfluorinated chains
• Ring numbers > 6
• Big rings> à 7 atoms
• Contain non organic compounds
• Wrong structures
• Number of halogens > 7
 
Our final Diversity "Drug-Like" database is composed of 1420 compounds. This database is provided by the NCI in three dimensions (3D) structures stored in a Structural Data File (SDF) which was then transformed into a Sybyl database for High-Throughput Docking with FlexX.
 
Download the 1420 filtered diversity library :
 
Contact | 2006 |

    intern search