CADD Vault
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CADD Vault
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Computer-Aided Drug Design (CADD) Vault
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Design of Experiments
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Dimensionality reduction
Dimensionality reduction
Dimensionality reduction
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Drug target interaction (DTI) screening
Drug target interaction (DTI) screening
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FBDD
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Python Libraries
HTS Analysis
HTS Analysis
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Intellectual Property
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Ligand based Virtual Screening
Ligand based Virtual Screening
2D
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GPU
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ML+AI
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Courses
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Few shot learning
Foundational Models
Important Papers
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ML+AI frameworks for chemistry
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Synthetic Data Generation
Molecular Dynamics
Molecular Dynamics
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Databases
Forcefields
Free Energy Calculations
Generation of biomolecular environment
Implicit Solvation
Libraries
Ligand topology generation
ML Potentials
MMGBSA + MMPBSA
Metadynamics
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Fingerprints
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Strings
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Wrappers for several representations
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Other
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PyMol
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Property Prediction
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ML+AI
Pre trained Models
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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
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Protein Protein Docking
Protein Protein Interactions
Protein binding
Protonation
Quality
Sequence Alignment
Structure Manipulation Librairies
Structure Refinement
Tunnels and Channels
Water Prediction
QM
QM
General Tools
Reaction Tools
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Resources
Resources
Blogs
Books
Courses
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Reviews
Structure based Virtual Screening
Structure based Virtual Screening
Docking Pose Processing
Docking Score Prediction
Docking
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ML+AI
Performance Metrics
Scoring Functions
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
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Protein Sequences
SDF files
Virtual Screening
Workflow schedulers
Workflow schedulers
Workflow schedulers
Federated Learning
OpenFL
: Python framework for Federated Learning
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