CADD Vault
Reaction Optimization
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GitHub
CADD Vault
GitHub
Computer-Aided Drug Design (CADD) Vault
Contributing to the CADD Vault
ADMET
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Binding Affinity Prediction
Binding Affinity Prediction
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Chemical Space
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Chemical library generation
Diversity Determination
Reviews
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Clustering
Combinatorial Chemistry
Combinatorial Chemistry
Combinatorial Chemistry
Compound Library Handling
Compound Library Handling
Data splitting
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Conformer Generation
Conformer Generation
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Crystallography
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Data Management
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Dataset Mining
Dataset Mining
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Datasets
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De Novo Generation
De Novo Generation
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Bioisostere
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Linker Generation
Molecular Optimisation
Protein Pocket Generation
Reviews
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Decoy Generation
Decoy Generation
Decoy Generation
FBDD
FBDD
FBDD
General Tools
General Tools
Chemical Format Translation
Cheminformatics
Fingerprints
Reviews
HTS Analysis
HTS Analysis
HTS Analysis
Ligand based Virtual Screening
Ligand based Virtual Screening
Ligand based Virtual Screening
ML+AI
ML+AI
Active Learning
Automatic Model Selection
Courses
Few shot learning
Foundational Models
Important Papers
ML Models
ML+AI frameworks for chemistry
Reviews
Molecular Dynamics
Molecular Dynamics
Automated Workflows
Coarse Grained
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Free Energy Calculations
Generation of biomolecular environment
Implicit Solvation
Libraries
Ligand topology generation
ML Potentials
MMGBSA + MMPBSA
Metadynamics
Molecular Dynamics Engines
Residence Time
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Molecule Representations
Molecule Representations
Binary
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Fingerprints
Hybrid
ML+AI
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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
Property Prediction
Property Prediction
ML+AI
Pre trained Models
QSAR|QSPR
Representation Learning
Protein Structure
Protein Structure
Allosteric Interactions
Binding Site Prediction
Binding Site Similarity
Conformational Ensemble Generation
Databases
Homology Modelling
Loop Modelling
ML Structure Prediction
Other
Protein Protein Docking
Protein Protein Interactions
Protonation
Sequence Alignment
Structure Manipulation Librairies
Structure Quality Assessment
Structure Refinement
Water Prediction
QM
QM
General Tools
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
ML+AI
Performance Metrics
Scoring Functions
Synthesis
Synthesis
Reaction Optimization
Retrosynthesis Prediction
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
Visualisation Tools
Visualisation Tools
3D visualization tools
Binding + Docking Poses
Biology + Medicine
Chemistry
Drug Screening Data
General Plotting
High dimensional data + Dimensionality reduction
Interactive Plots
MD Simulations
Other
Protein Sequences
SDF files
Virtual Screening
Workflow schedulers
Workflow schedulers
Workflow schedulers
Reaction Optimization
CIME4R
: AI-guided chemical reaction optimization
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