Learn CADD.
An interactive course in computer-aided drug design, from first principles: biological evidence and the physics of binding, through docking, QSAR and molecular dynamics, to generative design, DMPK and reproducible workflows. 12 core modules, 6 applied extensions, knowledge checks, interactive widgets throughout and six hands-on playgrounds. Free, no sign-up.
Two ways to use it
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.
Jump straight to the topic you need
Switch a lesson to Review view for faster scanning, use the playgrounds to test your intuition, then move into the applied extensions for research workflows. For hands-on, version-pinned walkthroughs, pair the modules with the InSilicoBench tutorials.
Core curriculum
LC-01Introduction to Drug DiscoveryLearn 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.core25 minLC-02Target Identification, Validation & DruggabilityChoose the right target before modelling anything. Explore target classes, the evidence chain for target validation, binding-site detection, druggability scoring, and polypharmacology.core25 minLC-03Fundamentals of Ligand-Receptor InteractionsExplore the thermodynamic basis of binding, molecular recognition models, non-covalent interactions, and affinity-efficiency metrics used in medicinal chemistry.core35 minLC-04Molecular Mechanics & Force FieldsMaster the physics engine behind docking and MD: the force field energy decomposition, bonded and non-bonded terms, parameterization, energy minimization, and conformational analysis.core30 minLC-05Cheminformatics & Molecular RepresentationsMaster chemical graph representation, SMILES/SMARTS/InChI, fingerprints and similarity, matched molecular pairs, activity cliffs, bioisosteres, and chemical-data standardization.core35 minLC-06Molecular DockingUnderstand conformational search algorithms, scoring functions, pose validation, covalent docking, PROTAC ternary complexes, and receptor flexibility.core35 minLC-07Pharmacophore ModelingDefine pharmacophore features, distinguish ligand-based vs. structure-based models, and explore scaffold hopping.core25 minLC-08Virtual Screening StrategiesMaster ligand- and structure-based screening, database preparation, multi-stage cascades, assay-interference triage, and statistical evaluation.core25 minLC-09QSAR Modeling & AI InterpretationLearn Hansch and 3D-QSAR foundations, machine-learning workflows, imbalanced-class evaluation, applicability domains, model interpretation, and deep learning architectures.core40 minLC-10Molecular Dynamics & Free Energy MethodsSimulate 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.core40 minLC-11De Novo & Generative Molecular DesignDesign 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.core35 minLC-12In Silico ADMET & Safety AssessmentProfile 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.core30 min
Applied extensions
LC-13Structural Bioinformatics & Molecular VisualizationConnect sequence to structural hierarchy, then select, interpret, prepare, and validate experimental, predicted, or comparative biomolecular structures using PDB/mmCIF records and molecular viewers.extension20 minLC-14Applied CADD Workflows & ReproducibilityBuild auditable chemical-data, docking, MD, ML, KNIME, Python, and HPC pipelines with explicit provenance, validation, and failure checks.extension25 minLC-15Pharmacokinetics & DMPKConnect molecular properties to absorption, distribution, metabolism, excretion, exposure, clearance, dosing, and modality-aware PK design.extension25 minLC-16Protein, Antibody & Protein-Protein ModelingModel flexible protein interfaces, antibody paratopes, multispecific architectures, and developability risks using ensemble and evidence-driven methods.extension20 minLC-17Bioinformatics & Systems Biology FoundationsIntegrate omics, interaction networks, pathways, perturbation data, and chemical-biology evidence into target selection and CADD project design.extension20 minLC-18Sequence Bioinformatics & EvolutionInterpret biological databases, pairwise and multiple alignments, BLAST searches, sequence profiles, phylogenetic trees, and genomic context for CADD decisions.extension20 min