sekijima-lab / SIEVE-ScoreLinks
SIEVE-Score: interaction energy-based virtual screening method based on random forest.
☆15Updated last year
Alternatives and similar repositories for SIEVE-Score
Users that are interested in SIEVE-Score are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆26Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- ☆21Updated 5 months ago
- ☆12Updated 2 years ago
- ☆12Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- ☆21Updated 7 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆11Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆25Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆16Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆48Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- ☆12Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆18Updated 8 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 9 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year