Brian-hongyan / DeepCoSI
DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
☆11Updated last year
Alternatives and similar repositories for DeepCoSI:
Users that are interested in DeepCoSI are comparing it to the libraries listed below
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆12Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆14Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆24Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆22Updated 2 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- ☆12Updated 6 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆12Updated 3 years ago
- ☆26Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 8 months ago
- ☆27Updated 9 months ago
- ☆18Updated last week
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 8 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated last month
- Energy minimization post-processing used in PoseBusters☆10Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆11Updated 2 weeks ago
- ☆23Updated 6 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated 3 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 7 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆9Updated 3 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆12Updated last year
- ☆22Updated 7 months ago
- ☆14Updated last year
- ☆12Updated 8 months ago