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Branch: Hauptstelle	Locations: ME-30 85	Status: available	Reservations: 0	Due date:	Barcode: 00187801	Floor plans: Floor plan	Lending note:

Kurzbeschreibung

This first introductory-level textbook on molecular design is aimed at students and scientists using computer-based methods to design and analyze small molecules such as drugs, enzyme inhibitors, probes and markers for biomolecules.

 

 

Aus dem Inhalt

Molecular Objects and Design Objectives

- Molecular geometry and surface

- Molecular properties

- The concept of drug-likeness

- Representing molecules as strings

 

Receptor-Ligand Interaction

- Thermodynamics of protein-ligand interaction

- QSAR: estimating quantitative structure-activity relationships

- The biophore concept

- Pharmacophores

 

Creating the Design

- Rational drug design

- Ligand-based design of compound libraries

- Transition state analogs

- de novo design

 

Virtual Screening

- Similarity searching

- Pharmacophore-based virtual screening

- Molecular docking and scoring

- Structure-based vs. ligand-based design

- Case study 1: design of Kv1.5 ion channel modulators

- Case study 2: virtual screening of a natural-product derived combinatorial library for novel 5-lipoxygenase inhibitors

- Case study 3: scaffold de novo design for cannabinoid-1 (CB-1) receptor ligands

 

Secondary design constraints and machine learning

- Introduction to Pharmacokinetics

- Prodrugs and bioisosters

- Machine learning methods

- Case study 1: predicting cross-activities of allosteric modulators of metabotropic glutamate receptors (mGluR)

- Case study 2: dopamine D3 antagonists and ACE inhbitors