molinfo-vienna / apo2ph4
A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
☆23Updated last year
Related projects ⓘ
Alternatives and complementary repositories for apo2ph4
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 8 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆14Updated 5 months ago
- ☆13Updated 3 years ago
- ☆26Updated last year
- ☆22Updated last week
- ☆12Updated 6 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 2 years ago
- ☆20Updated 4 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Kinome-wide structural pocket similarity☆10Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 7 months ago
- ☆18Updated 3 years ago
- ☆18Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆19Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- ☆11Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- ☆18Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- ☆20Updated last year
- ☆9Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago