Follow the core modules in order
Use the default Learn view, pause at equations and worked examples, try each playground, and finish with the knowledge check before continuing.
Learn Computer-Aided Drug Design from First Principles
An interactive, visual guide to CADD — from biological evidence and the physics of binding to generative design, DMPK, and reproducible workflows.
Follow 12 core modules, then apply them through structural bioinformatics, workflow automation, pharmacokinetics, protein modeling, and systems biology.
Choose your path
Learn at the level that fits you
The same scientific content supports a guided first pass or a focused refresher.
Jump directly to the topic you need
Switch lessons to Review view for faster scanning, use the playgrounds to test your intuition, then move into the applied extensions for research workflows.
Core curriculum
CADD from first principles
Build the conceptual foundation before moving into tool-specific and cross-disciplinary practice.
1
Introduction to Drug Discovery
Learn the stages of the drug discovery and development pipeline, key terminology (hit, lead, candidate), hit-finding strategies including DNA-encoded libraries, and the undruggable proteome.
25 min2
Target Identification, Validation & Druggability
Choose the right target before modelling anything. Explore target classes, the evidence chain for target validation, binding-site detection, druggability scoring, and polypharmacology.
25 min3
Fundamentals of Ligand-Receptor Interactions
Explore the thermodynamic basis of binding, molecular recognition models, non-covalent interactions, and affinity-efficiency metrics used in medicinal chemistry.
35 min4
Molecular Mechanics & Force Fields
Master the physics engine behind docking and MD: the force field energy decomposition, bonded and non-bonded terms, parameterization, energy minimization, and conformational analysis.
30 min5
Cheminformatics & Molecular Representations
Master chemical graph representation, SMILES/SMARTS/InChI, fingerprints and similarity, matched molecular pairs, activity cliffs, bioisosteres, and chemical-data standardization.
35 min6
Molecular Docking
Understand conformational search algorithms, scoring functions, pose validation, covalent docking, PROTAC ternary complexes, and receptor flexibility.
35 min7
Pharmacophore Modeling
Define pharmacophore features, distinguish ligand-based vs. structure-based models, and explore scaffold hopping.
25 min8
Virtual Screening Strategies
Master ligand- and structure-based screening, database preparation, multi-stage cascades, assay-interference triage, and statistical evaluation.
25 min9
QSAR Modeling & AI Interpretation
Learn Hansch and 3D-QSAR foundations, machine-learning workflows, imbalanced-class evaluation, applicability domains, model interpretation, and deep learning architectures.
40 min10
Molecular Dynamics & Free Energy Methods
Simulate time-dependent trajectories, analyze RMSD/RMSF/Rg/SASA, apply enhanced sampling, compute binding free energies with MM/GBSA and FEP, and explore machine-learned force fields.
40 min11
De Novo & Generative Molecular Design
Design molecules instead of searching for them. Master the three pillars of generative design — construction, scoring, and search — plus 3D diffusion models and multi-objective Pareto optimization.
35 min12
In Silico ADMET & Safety Assessment
Profile oral drug-likeness with Lipinski's Rule of Five and Veber's rules, then predict cardiotoxicity (hERG), hepatotoxicity (DILI), and mutagenicity (Ames) using machine learning, interpreting alerts with SHAP explainability.
30 minApplied extensions
From concepts to research practice
These modules cover the structural, computational, pharmacokinetic, biologics, and systems-level material used in real projects.
13
Structural Bioinformatics & Molecular Visualization
Connect sequence to structural hierarchy, then select, interpret, prepare, and validate experimental, predicted, or comparative biomolecular structures using PDB/mmCIF records and molecular viewers.
20 min14
Applied CADD Workflows & Reproducibility
Build auditable chemical-data, docking, MD, ML, KNIME, Python, and HPC pipelines with explicit provenance, validation, and failure checks.
25 min15
Pharmacokinetics & DMPK
Connect molecular properties to absorption, distribution, metabolism, excretion, exposure, clearance, dosing, and modality-aware PK design.
25 min16
Protein, Antibody & Protein-Protein Modeling
Model flexible protein interfaces, antibody paratopes, multispecific architectures, and developability risks using ensemble and evidence-driven methods.
20 min17
Bioinformatics & Systems Biology Foundations
Integrate omics, interaction networks, pathways, perturbation data, and chemical-biology evidence into target selection and CADD project design.
20 min18
Sequence Bioinformatics & Evolution
Interpret biological databases, pairwise and multiple alignments, BLAST searches, sequence profiles, phylogenetic trees, and genomic context for CADD decisions.
20 min