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CADD Vault

Computer-Aided Drug Design (CADD) Vault
Contributing to the CADD Vault
ADMET
ADMET
- Pretrained Models
Binding Affinity Prediction
Binding Affinity Prediction
- Reviews
Chemical Space
Chemical Space
Clustering
Clustering
- Clustering
Combinatorial Chemistry
Combinatorial Chemistry
- Combinatorial Chemistry
Compound Library Handling
Compound Library Handling
Conformer Generation
Conformer Generation
- Classical
- ML+AI
- Reviews
Crystallography
Crystallography
- Crystallography
Data Management
Data Management
- Comp Chem Data Management
Dataset Mining
Dataset Mining
- Chemical
- Protein Structures
Datasets
Datasets
De Novo Generation
De Novo Generation
Decoy Generation
Decoy Generation
- Decoy Generation
FBDD
FBDD
- FBDD
General Tools
General Tools
HTS Analysis
HTS Analysis
- HTS Analysis
Ligand based Virtual Screening
Ligand based Virtual Screening
- Ligand based Virtual Screening
ML+AI
ML+AI
Molecular Dynamics
Molecular Dynamics
Molecule Representations
Molecule Representations
Optical Structure Recognition
Optical Structure Recognition
- Optical Structure Recognition
Other
Other
- Other
Pharmacophore
Pharmacophore
- Pharmacophore
Plugins
Plugins
- Chimera
- PyMol
Property Prediction
Property Prediction
Protein Structure
Protein Structure
QM
QM
Resources
Resources
- Blogs
- Books
- Courses
- Other Resources
- Reviews
Structure based Virtual Screening
Structure based Virtual Screening
Synthesis
Synthesis
Target Identification
Target Identification
- Reviews
- Target identification
VS Workflows
VS Workflows
Visualisation Tools
Visualisation Tools
Workflow schedulers
Workflow schedulers
- Workflow schedulers

Properties

MoleculeNet: - Selection of data sets of molecules (SMILES) and physicochemical properties

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