dptech-corp / Uni-Dock-BenchmarksLinks
Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the Uni-Dock docking system. This repository is intended for use in continuous integration testing and for researchers seeking to compare docking results with established benchmarks.
☆16Updated 4 months ago
Alternatives and similar repositories for Uni-Dock-Benchmarks
Users that are interested in Uni-Dock-Benchmarks are comparing it to the libraries listed below
Sorting:
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Consensus pharmacophore for Drug Design☆13Updated last month
- ☆11Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- ☆25Updated 8 months ago
- ☆17Updated 4 months ago
- ☆12Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆12Updated last year
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Updated 3 years ago
- ☆23Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆51Updated 5 months ago
- ☆27Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 months ago
- ☆17Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 5 months ago
- ☆26Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago