vtarasv / pocket-cfdm
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
☆9Updated 8 months ago
Alternatives and similar repositories for pocket-cfdm:
Users that are interested in pocket-cfdm are comparing it to the libraries listed below
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 7 months ago
- ☆15Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- ☆26Updated last year
- ☆44Updated 4 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆23Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆43Updated this week
- ☆21Updated 5 months ago
- ☆18Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 3 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- few-shot compound activity regression☆13Updated 4 months ago
- ☆17Updated 11 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆12Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆27Updated 9 months ago
- ☆14Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 8 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year