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Drug Discovery Resources
February 15, 2026
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Publications
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Drug Discovery Resources
Target Validation
Chemical Probes
Hit Identification
Directed and Virtual Screening
Selecting Compounds from a Virtual Screening Run
Examples of Fingerprint and Descriptors
Historical Perspective of High-Throughput Screening
Privileged Structures
Focused Screening Libraries
Kinase Inhibitors
Aspartic Protease Inhibitors
Cysteine Protease Inhibitors
Serine Protease Inhibitors
Metalloenzyme inhibitors
Modulators of Protein-Protein Interactions
Frequent Hitters, False Positives, Promiscuous Compounds
Aggregation
Analysis of high-throughput screening data
Encoded Library Technology
Macrocycles
Macrocycles in the Protein Data Bank
Fragment-Based screening
Building a Fragment Collection
Fragment-Based Screening Published Hits
Fragments and Novelty
Lead Identification
Physicochemical Properties
Lipophilicity
Solubility
Lead Optimisation
Bioisosteric Replacements
Simple Bioisosteres
Acid Bioisosteres
GABA Bioisosteres
Basic Bioisosteres
Carbonyl Bioisosteres
Ester amd Amide Bioisosteres
Aromatic Bioisosteres
Sulphonamide Bioisosteres
Phosphate Bioisosteres
Metal Chelation in Enzyme Active Sites
Structure-based design
Molecular Interactions
Solvation and Desolvation.
Separation of PK and PD
ADME/T Properties
Absorption and Bioavailability
Distribution and Plasma Protein Binding
Half Life
Transporters
ABCB1 also known as P-gp and MDR1
Brain Penetration
Metabolism
Cytochrome P450 interactions
Cytochrome 1A2 inhibition
Cytochrome 2C9 inhibition
Cytochrome 2C19 Inhibition
Cytochrome 2D6 inhibition
Cytochrome 3A4 inhibition
Aldehyde Oxidase
Formulation
Pre-Clinical Toxicity
Human Ether-a-go-go-Related Gene (hERG) Blockers
Mutagenicity
Hepatotoxicity
Idiosyncratic toxicity
Computational Tools
Predicting Binding affinity
Predicting Off-target activity
Predicting Metabolism
Chemistry and Biology Databases
Covalent Inhibitors
PROteolysis TArgeting Chimeras (PROTACs)
Candidate Selection
Thinking about grant funding your research?
Miscellaneous
Vaccinations
Drug Discovery Books
European Lead Factory
RSC CICAG/RSC BMCS 20 Years of the Rule of Five Meeting
New Approaches to the Treatment of Parkinson’s Disease
Miscellaneous
This is a collection of thoughts, meeting reports etc.
