Inte:Ligand illustration

Start Science & Technology Products & Services Company Career Contact

« ilib diverse Overview

ilib diverse user manual: Contents

1. Introduction to ilib diverse

1.1. Installing ilib diverse

1.2. Starting ilib diverse

1.3. Using ilib diverse

2. Fragment Set

2.1 Organizing the fragment set

3. Fragment Detail View

4. Atom Reactivity Customization

4.1. Reactivity management

4.2. Atom reactivity editor

5. Generation Settings

5.1. The combination mode panel

5.2. The process panel

5.3. The generation panel

6. ilib diverse Filters

6.1. Definitions

6.2. Filter collection

6.3. User-adaptable physicochemical properties

7. Library Inspector

8. 3D Structures by CORINA

9. ilib diverse Tutorials

9.1. Random library generation

9.2. Ordered groups mode

9.3. Generation progress inspector

9.4. Focused library

10.1. HRV coat protein

10.2. NMDA antagonists

10.3. Biginelli condensation

10.4. Coagulation factor Xa

10.5. PKB inhibitors

ilib diverse's filter set:Lead-likeness:Oprea filter

Lead-likeness: Oprea filter

Oprea distinguished the lead-like chemical space from the drug-like space. The following lead-likeness constraints are applied to ilib diverse's Oprea lead-likeness filter:

MW: max. 450
logP: -3,5 to +4,5
HAC: max. 8
HDO: max. 5

Oprea, Tudor I.; Davis, Andrew M.; Teague, Simon J.; Leeson, Paul D.
Is There a Difference between Leads and Drugs? A Historical Perspective.
Journal of Chemical Information and Computer Sciences (2001), 41(5), 1308-1315.

previous | next

Contact · Disclaimer

© Inte:Ligand GmbH / s3