Drug Discovery Resources

These pages are intended to act as a resource for scientists undertaking drug discovery, they were initially based on a course I give but have been expanded to give much more detail and to cover subjects not covered in the course. The headings without links give an idea of what is in progress.

If you have any suggestions or additions to the content I'd be delighted to hear from you.

Hit Identification

• Building a Sample Collection
• Virtual Screening
• Privileged Structures
• Focused Collections
  • Kinase Inhibitors
  • Aspartic Protease Inhibitors
  • Cysteine Protease Inhibitors
  • Serine Protease Inhibitors
  • Metalloprotease Inhibitors
• Fragment Collections
• Fragment collection profiles
• Fragment-based screening
• Fragments reported as hits
• Analysis of high-throughput screening data
  • Promiscuous Compounds

Lead Identification

• Computational Chemistry Tools
• Predicting metabolism
• Computational Chemistry Books

Lead Optimisation

• Physicochemical Properties
  • Solubility
  • LogP/D
  • pka
  • Online tools
  • Tuning Basicity
• Bioisosteres
  • Simple Bioisosteres
  • Acid Bioisosteres
  • GABA Bioisosteres
  • Basic Bioisosteres
  • Carbonyl Bioisosteres
  • Ester and Amide Bioisosteres
  • Aromatic Bioisosteres
  • Ring Bioisosteres
• Metal Chelation
• Molecular Interactions

ADME

• Absorption
• Distribution
• Brain Penetration
• Transporters
• Metabolism
• Predicting metabolism
• CYP Interactions
• Aldehyde Oxidase
• Formulation

Pre-Clinincal Toxicity

• HERG
• Mutagenicity
• Idiosyncratic Toxicity

A checklist for potential preclinical development candidates

Miscellaneous

• Search for Patent Information
• Search for information on a specific drug
• Online Chemical databases
• Essential Reading for Drug Discovery
• Suggested Books
• Ever thought of grant funding your research?
• Open Innovation at Lilly test your compounds in a variety of disease relevant phenotypic screens.