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« 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. Examples

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:High drug-likeness:Lee filter

High drug-likeness: Lee filter

Lee developed a filter for high drug-likeness by the analysis of natural products and trade drugs. The following constraints are applied to ilib diverse's Lee drug-likeness filter:

  • MW: mean 356
  • logP: mean 2,1

Lee, M. L.; Schneider, G.
Architecture and Pharmacophoric Properties of Natural Products and Trade drugs: Application in the Design of Natural Product-Based Combinatorial Frameworks.
Journal of Combinatorial Chemistry (2001), 3, 284-289.

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