Reference Deck
Drug Discovery Glossary
Key terms and concepts used in AI-driven drug discovery and ChEMBL data analysis, paired with direct jumps into the tools that help you act on them.
Use this page as a bridge between terminology and workflow. If a concept appears in search,
target snapshots, or assay analysis, the linked tool below should be the fastest next step.
Core Concepts
Research vocabulary with direct actions
Each card explains the term and points to the most relevant page or tool.
- IC50
- Half maximal inhibitory concentration, or the concentration needed to inhibit a biological process by 50%.
- pIC50
- Negative log10 of IC50 in molar units. A higher pIC50 usually indicates higher potency.
- Ki
- Inhibition constant, used to describe binding affinity between an inhibitor and its target.
- SMILES
- A text notation that encodes molecular structures as strings for storage, search, and interchange.
- InChI / InChIKey
- Standard identifiers for chemical substances. InChIKey is a fixed-length hash optimized for lookup.
- TPSA
- Topological Polar Surface Area, often used to estimate permeability and oral absorption potential.
- QED
- Quantitative Estimate of Drug-likeness, scored from 0 to 1 as a compact desirability signal.
- PAINS
- Substructures that are known to produce false positives in screening assays and should be treated carefully.
- Lipinski's Rule of 5
- Rules of thumb for oral drug-likeness based on molecular weight, LogP, and hydrogen-bond counts.
- ChEMBL
- An open bioactivity database maintained by EMBL-EBI with compounds, assays, and target activity records.
- Serial Dilution
- Stepwise dilution at a constant ratio, typically used to prepare dose-response concentration series.
- Assay Type
- Categories such as Binding, Functional, ADMET, Toxicity, and Physicochemical that frame readout intent.