CADD Vault
AI Co folding
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GitHub
CADD Vault
GitHub
Computer-Aided Drug Design (CADD) Vault
Contributing to the CADD Vault
ADMET
ADMET
Datasets
Pretrained Models
Benchmark Datasets
Benchmark Datasets
ADMET
AI Co folding
De Novo Generation
Docking and Scoring Function Benchmarks
Molecular Dynamics
Multiple endpoints
Protein Ligand Interaction
Binding Affinity Prediction
Binding Affinity Prediction
Reviews
Bioinformatics
Bioinformatics
Sequence Family Classification
CADD Challenges
CADD Challenges
CADD Challenges
Chemical Space
Chemical Space
Chemical Space Comparison
Chemical Space Search
Chemical library generation
Clustering
Diversity Determination
Reviews
Visualisation
Cheminformatics
Cheminformatics
Chemical Format Translation
Chemical Formulas
Coordinates
General Tools
Java
Matched Molecular Pairs
NMR
PDB
Python
Reaction Tools
Reviews
Workflow Managers
Clustering
Clustering
Clustering
Combinatorial Chemistry
Combinatorial Chemistry
Combinatorial Chemistry
Compound Library Handling
Compound Library Handling
Biopolymer handling
Clustering
Data splitting
Database Management
Library Filtering
Molecule Preparation
Conformer Generation
Conformer Generation
Classical
ML+AI
Reviews
Crystallography
Crystallography
Cryo EM
Crystallography
Density Maps
Electron density quality
Ligand Identification
DSTA cycle management
DSTA cycle management
DSTA cycle management
Data Management
Data Management
Comp Chem Data Management
Databases
Databases
Assay Data
Binding Sites
Chemical Probes
Chemical Reactions
Chemical
Commercial Libraries
Covalent Binders
Covalent
Docked Poses
Drug target affinity
Drugs
GPCRs
Kinases
MD
ML docking training
Make on Demand Libraries
Molecular Dynamics
Natural Products
PROTACs
Properties
Protein Sequences
Protein Structures
Protein Targets
Proteomics
Quantum Chemistry
Toxicity
Virtual Libraries
Dataset Mining
Dataset Mining
Chemical
Protein Structures
De Novo Generation
De Novo Generation
3D
Active Learning
Benchmarks
Bioisosteres
Diffusion
Evolutionary
Flow Matching
Fragment based
GAN
Graph
Human in the loop
Language Model
Linker Generation
Monte Carlo Tree Seach
Multi modal
Multiobjective
Other
Pharmacophore
Polypharmacology
RNN
Reinforcement Learning
Reviews
Scaffold Hopping
Shape based
Target Aware De Novo Generation
Tools
Transformer
Zero Shot
Decoy Generation
Decoy Generation
Decoy Generation
Design of Experiments
Design of Experiments
Design of Experiments
Dimensionality reduction
Dimensionality reduction
Dimensionality reduction
Reviews
Drug target affinity (DTA) prediction
Drug target affinity (DTA) prediction
Drug target affinity (DTA) prediction
Drug target interaction (DTI) prediction
Drug target interaction (DTI) prediction
Drug target interaction (DTI) prediction
FBDD
FBDD
FBDD
Fragment Growing
Fragment library generation
Linker Design
Tools
General Tools
General Tools
Python Libraries
HTS Analysis
HTS Analysis
HTS Analysis
Intellectual Property
Intellectual Property
Intellectual Property
Ligand based Virtual Screening
Ligand based Virtual Screening
2D
3D
Alignement
Color Similarity
Electrostatic Similarity
GPU
Hybrid
Precomputed Libraries
Shape Similarity
Similarity calculations
ML+AI
ML+AI
Active Learning
Automatic Model Selection
Courses
Federated Learning
Few shot learning
Foundational Models
Important Papers
Interactive Modelling
ML Models
ML+AI frameworks for chemistry
Other
Reviews
Synthetic Data Generation
Molecular Dynamics
Molecular Dynamics
Automated Workflows
Coarse Grained
Databases
Forcefields
Free Energy Calculations
Generation of biomolecular environment
Implicit Solvation
Ligand topology generation
ML Potentials
MMGBSA + MMPBSA
Metadynamics
Molecular Dynamics Engines
Parametrization
Residence Time
Tools
Tutorials
Molecule Representations
Molecule Representations
Algebraic
Binary
Descriptors
Fingerprints
Hybrid
ML+AI
Other Representations
Strings
Vector
Wrappers for several representations
Optical Structure Recognition
Optical Structure Recognition
Optical Structure Recognition
Other
Other
Other
Pharmacophore
Pharmacophore
Pharmacophore
Plugins
Plugins
Chimera
PyMol
Pricing
Pricing
Pricing
Property Prediction
Property Prediction
Benchmarks
Guides
ML+AI
Pre trained Models
Pretrained Models
QSAR|QSPR
Representation Learning
Protein Generation
Protein Generation
Protein Pocket Generation
Protein Structure
Protein Structure
Allosteric Interactions
Binding Site Alignement
Binding Site Prediction
Binding Site Similarity
Conformational Ensemble Analysis
Conformational Ensemble Generation
Databases
Homology Modelling
Loop Modelling
ML Structure Prediction
Other
Protein Protein Docking
Protein Protein Interactions
Protein binding
Protonation
Quality
Sequence Alignment
Structure Manipulation Librairies
Structure Refinement
Tunnels and Channels
Water Prediction
Quantum Chemistry
Quantum Chemistry
Quantum Chemistry
Reaction Tools
Reviews
Resources
Resources
Blogs
Books
Courses
Other Resources
Reviews
Structure based Virtual Screening
Structure based Virtual Screening
Docking Pose Processing
Docking Score Prediction
Docking
Ensemble Docking
General Methods
ML+AI
Performance Metrics
Scoring Functions
Surface matching
Synthesis
Synthesis
Reaction Formats
Reaction Optimization
Retrosynthesis Prediction
Synthesis Planning Software
Synthesisable Analog Generation
Synthetic Accessibility Score
Target Identification
Target Identification
Reviews
Target identification
VS Workflows
VS Workflows
Database
Fragment based
Full Workflows
Guides
Workflow Calibration + Optimisation
Visualization Tools
Visualization Tools
3D visualization tools
Binding + Docking Poses
Biology + Medicine
Chemistry
Drug Screening Data
General Plotting
Interactive Plots
MD Simulations
Other
Protein Sequences
SDF files
Virtual Screening
Workflow schedulers
Workflow schedulers
Workflow schedulers
AI Co folding
Runs and Poses
: 2,600 high-resolution protein-ligand systems for benchmarking
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