Brian-hongyan / DeepCoSI
DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
☆10Updated 10 months ago
Related projects: ⓘ
- ☆12Updated 2 months ago
- ☆17Updated 2 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆17Updated 9 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆29Updated this week
- Python API for Pharmer☆11Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆22Updated last year
- ☆25Updated last year
- ☆12Updated 2 years ago
- ☆18Updated last year
- ☆28Updated 2 months ago
- ☆13Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆16Updated last month
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆32Updated 9 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 9 months ago
- ☆18Updated 5 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆13Updated 3 months ago
- ☆18Updated last year
- ☆17Updated 7 months ago
- ☆13Updated last year
- Kinome-wide structural pocket similarity☆10Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆12Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆18Updated 3 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆21Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated 5 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆21Updated 2 years ago
- Protein surface topographical mapping tool☆25Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago