sekijima-lab / SIEVE-ScoreLinks
SIEVE-Score: interaction energy-based virtual screening method based on random forest.
☆15Updated 2 years ago
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☆30Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- ☆12Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- ☆12Updated 2 years ago
- ☆26Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- 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 9 months ago
- ☆13Updated last year
- ☆23Updated last week
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 10 months ago
- ☆11Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 8 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆17Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆27Updated last year
- ☆28Updated 5 months ago
- ☆25Updated 7 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated this week
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year