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.

Drug Discovery Stage definitions

Target Validation

• Chemical Probes

Hit Identification

• Building a Sample Collection
• Virtual Screening
• Examples of Fingerprints and Descriptors
• Selecting hits from virtual screening
• Privileged Structures
• Focused Collections
  • Kinase Inhibitors
  • Aspartic Protease Inhibitors
  • Cysteine Protease Inhibitors
  • Serine Protease Inhibitors
  • Metalloprotease Inhibitors
  • Protein-Protein Interactions
• Encoded Libraries
• Analysis of high-throughput screening data
  • Promiscuous Compounds
  • Aggregation
• Fragment Collections
• Building a Fragment Collection
• Fragment collection profiles
• Fragment Library Physicochemical Profiles
• Fragment-based screening
• Published Fragment hits
• Fragments and Novelty
• Macrocycles
• Macrocycles in PDB

Lead Identification

• Computational Chemistry Tools
• Predicting metabolism
• Predicting Bioactivities
• Covalent Inhibitors
• PROTACS
• 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
  • Phosphate Bioisosteres
  • Sulphonamide Bioisosteres
• Metal Chelation
• Molecular Interactions
• Solvation and Desolvation
• Structure-based design
• Separation of PK and PD

ADME

• Absorption and Bioavailability
• Distribution
• Half-life
• Brain Penetration
• Transporters
• ABCB1
• Metabolism
• Predicting metabolism
• CYP Interactions
  • CYP3A4 inhibitors
  • CYP2C9 inhibitors
  • CYP2C19 inhibitors
  • CYP2D6 inhibitors
• Aldehyde Oxidase
• Formulation

Pre-Clinincal Toxicity

• HERG
• Mutagenicity
• Hepatotoxicity
• Idiosyncratic Toxicity

A checklist for potential preclinical development candidates
COVID-19 and the Identification of "Drug Candidates"

Miscellaneous

• Search for Patent Information
• Search for information on a specific drug
• Chemistry and Biology Databases and Suppliers
• European Lead Factory
• Review of European Lead Factory
• 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.

Updated 11 February 2021