zjujdj / MetalProGNet
☆12Updated 8 months ago
Alternatives and similar repositories for MetalProGNet:
Users that are interested in MetalProGNet are comparing it to the libraries listed below
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 7 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ☆12Updated 5 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Benchmarking active learning protocols for ligand binding affinity prediction☆11Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆26Updated 2 years ago
- Official Implementation of CompassDock☆18Updated 5 months ago
- ☆23Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 3 weeks ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 10 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 10 months ago
- ☆27Updated last week
- ☆17Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- ☆24Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 2 weeks ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 3 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆19Updated last month
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆23Updated last week
- ☆28Updated 2 years ago