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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

10.1. 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:Orally bio-available:Fichert filter

Orally bio-available: Fichert filter

The Fichert setting was developed using a Caco-2 model and 41 compounds. This cell model is widely used as an indicator of oral drug absorption. The following drug-likeness constraints are applied to ilib diverse's Fichert filter:

MW: max. 500
logD: 0-3

Fichert, Thomas; Yazdanian, Mehran; Proudfoot, John R.
A Structure-Permeability Study of Small Drug-Like Molecules.
Bioorganic & Medicinal Chemistry Letters (2003), 13(4), 719-722.

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