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
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆12Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- ☆19Updated 3 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Code used in paper for G-loop mining.☆16Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- ☆55Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- ☆16Updated 9 months ago
- 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
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago
- Code used to mine surfaces.☆20Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆27Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Screening protocol with AUTODOCK-GPU☆13Updated 2 years ago