giaguaro / PROTACableLinks
PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
☆29Updated last year
Alternatives and similar repositories for PROTACable
Users that are interested in PROTACable are comparing it to the libraries listed below
Sorting:
- ☆50Updated 3 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- ☆12Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆38Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 5 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- ☆16Updated 10 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Fully automated high-throughput MD pipeline☆69Updated this week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆52Updated 3 months ago
- ☆37Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆55Updated this week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- ☆19Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆16Updated 6 months ago
- Code used to mine surfaces.☆21Updated 6 months ago
- ☆25Updated last year
- ☆22Updated 6 months ago
- Lightweight induced fit docking☆21Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆56Updated 4 months ago